RMG Model Comparison


Common Species (45)

Model 1

Model 2

StructureSMILESMW (g/mol)
[Ar] 39.88
10. Ar(10)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
-1. AR
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.97 4.97 4.97 4.97
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
N#N 28.01
-1. N2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 45.79 6.96 7.07 7.81 8.31
Thermo library: primaryThermoLibrary
-1. N2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.95 7.08 7.83 8.32
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[H] 1.01
5. H(5)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
-1. H
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[O] 16.00
6. O(6)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
-1. O
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.55 38.49 5.23 5.08 5.00 4.98
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[OH] 17.01
7. OH(7)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
-1. OH
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.97 43.90 7.16 7.05 7.34 7.87
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[O]O 33.01
12. HO2(12)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.73 54.61 8.28 9.36 11.23 12.25
Thermo library: DFT_QCI_thermo
-1. HO2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.00 54.75 8.35 9.47 11.38 12.48
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[H][H] 2.02
8. H2(8)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 31.23 6.92 6.97 7.22 7.72
Thermo library: primaryThermoLibrary
-1. H2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 31.23 6.90 7.00 7.21 7.71
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
O 18.02
9. H2O(9)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.80 45.08 8.04 8.39 9.77 11.02
Thermo library: primaryThermoLibrary
-1. H2O
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.80 45.13 8.03 8.42 9.87 11.30
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
OO 34.01
13. H2O2(13)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.10 55.78 9.88 11.71 14.63 16.28
Thermo library: DFT_QCI_thermo
-1. H2O2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.48 56.05 10.15 11.98 14.93 16.61
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[O][O] 32.00
4. O2(4)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
-1. O2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.03 7.02 7.43 8.34 8.74
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH] 13.02
18. CH(18)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.32 43.64 6.95 6.99 7.56 8.08
Thermo library: DFT_QCI_thermo
-1. CH
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.77 43.74 6.97 7.03 7.71 8.56
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH2] 14.03
19. CH2(T)(19)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.56 46.64 8.34 8.91 10.50 11.68
Thermo library: primaryThermoLibrary
-1. CH2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.77 46.46 8.38 9.08 10.66 11.87
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH2] 14.03
26. CH2(S)(26)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
-1. CH2*
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.75 45.22 8.08 8.66 10.57 11.90
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH3] 15.03
20. CH3(20)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.16 46.44 9.37 10.85 14.01 16.21
Thermo library: DFT_QCI_thermo
-1. CH3
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.11 46.36 9.20 10.75 14.08 16.29
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C 16.04
3. CH4(3)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.81 44.47 8.60 10.94 17.01 20.50
Thermo library: primaryThermoLibrary
-1. CH4
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.83 44.54 8.55 11.11 17.59 21.61
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH]=O 29.02
16. HCO(16)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.17 53.51 8.26 9.16 11.35 12.45
Thermo library: DFT_QCI_thermo
-1. HCO
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.04 53.61 8.27 9.24 11.49 12.59
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C=O 30.03
21. CH2O(21)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.16 52.16 8.44 10.35 14.69 16.88
Thermo library: DFT_QCI_thermo
-1. CH2O
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.95 52.28 8.47 10.44 14.82 17.01
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C[O] 31.03
28. CH3O(28)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.88 54.42 9.89 13.26 18.94 21.89
Thermo library: DFT_QCI_thermo
-1. CH3O
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.02 55.99 10.20 13.86 19.70 22.25
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH2]O 31.03
34. CH2OH(34)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.59 58.19 11.43 14.29 18.53 20.93
Thermo library: DFT_QCI_thermo
-1. CH2OH
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.06 58.35 11.36 14.17 18.44 20.59
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
CO 32.04
27. CH3OH(27)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.24 57.19 10.56 14.21 21.22 24.99
Thermo library: DFT_QCI_thermo
-1. CH3OH
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.03 57.31 10.55 14.23 21.43 25.20
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[C-]#[O+] 28.01
14. CO(14)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.32 47.14 6.94 7.11 7.87 8.35
Thermo library: DFT_QCI_thermo
-1. CO
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.42 47.24 6.97 7.12 7.93 8.42
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
O=C=O 44.01
15. CO2(15)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.13 50.99 8.89 10.60 12.85 13.82
Thermo library: DFT_QCI_thermo
-1. CO2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.05 51.09 8.90 10.66 12.98 13.96
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[C]#C 25.03
23. C2H(23)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.70 51.64 10.31 10.93 12.29 13.19
Thermo library: DFT_QCI_thermo
-1. C2H
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.32 50.98 10.05 10.88 12.66 14.10
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C#C 26.04
24. C2H2(24)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.64 47.73 10.32 12.82 15.85 17.82
Thermo library: DFT_QCI_thermo
-1. C2H2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.54 48.01 10.55 13.08 16.23 18.17
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH]=C 27.05
30. C2H3(30)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.15 55.78 10.45 13.82 18.92 21.79
Thermo library: DFT_QCI_thermo
-1. C2H3
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.64 55.90 10.24 13.71 19.07 21.82
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C=C 28.05
31. C2H4(31)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.48 52.25 10.19 14.65 22.05 26.09
Thermo library: DFT_QCI_thermo
-1. C2H4
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.55 52.41 10.29 14.89 22.49 26.31
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C[CH2] 29.06
33. C2H5(33)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.93 59.12 12.25 17.12 25.52 30.12
Thermo library: DFT_QCI_thermo
-1. C2H5
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.36 59.06 12.11 17.08 25.78 30.30
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
CC 30.07
32. C2H6(32)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.03 54.73 12.57 18.34 28.88 34.57
Thermo library: DFT_QCI_thermo
-1. C2H6
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.04 54.78 12.60 18.58 29.32 34.88
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH]=C=O 41.03
22. HCCO(22)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.40 58.80 11.97 13.94 16.55 17.91
Thermo library: DFT_QCI_thermo
-1. HCCO
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.60 13.89 16.67 17.96
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C=C=O 42.04
29. CH2CO(29)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.68 57.63 12.32 15.53 20.04 22.45
Thermo library: DFT_QCI_thermo
-1. CH2CO
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.85 57.81 12.40 15.68 20.25 22.55
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C[C]=O 43.04
35. CH3CO(35)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.27 63.74 12.05 16.03 22.78 26.14
Thermo library: DFT_QCI_thermo
-1. CH3CO
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.39 63.92 12.18 16.26 22.59 25.24
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
CC=O 44.05
37. CH3CHO(37)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.59 62.99 12.95 17.90 26.57 30.83
Thermo library: DFT_QCI_thermo
-1. CH3CHO
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.72 63.08 13.27 18.29 26.91 30.96
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH]=C=C 39.06
4828. C3H3(4828)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
84.20 60.62 14.91 18.97 24.34 27.33
Thermo library: DFT_QCI_thermo
-1. C3H3
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.69 61.33 15.56 19.55 24.81 27.54
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C#CC 40.06
2596. C3H4(2596)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.28 58.99 14.38 19.49 27.40 31.65
Thermo library: DFT_QCI_thermo
-1. pC3H4
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.32 59.34 14.57 19.70 27.71 31.71
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C=C=C 40.06
5216. C3H4(5216)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.07 59.34 13.99 19.55 27.58 31.83
Thermo library: DFT_QCI_thermo
-1. aC3H4
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.63 58.17 14.13 19.78 27.99 31.90
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C=[C]C 41.07
2598. C3H5(2598)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.50 65.41 15.12 20.98 30.75 35.70
Thermo library: DFT_QCI_thermo
-1. CH3CCH2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.57 21.93 31.88 36.82
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH2]CC 43.09
198. C3H7(198)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.27 69.30 17.34 25.19 37.69 44.27
Thermo library: DFT_QCI_thermo
-1. nC3H7
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.11 25.39 38.13 44.23
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C#CC=C 52.07
28060. S(28060)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.02 66.23 17.20 23.81 32.68 37.26
Thermo library: DFT_QCI_thermo
-1. C4H4
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.70 24.30 33.14 37.47
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C=CC=C 54.09
26591. S(26591)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.50 65.82 18.47 28.50 40.80 46.64
Thermo library: DFT_QCI_thermo
-1. C4H6
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.33 27.34 40.48 46.76
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C=C=CC 54.09
5248. C4H6(5248)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.52 69.71 18.92 26.95 39.48 45.75
Thermo library: DFT_QCI_thermo
-1. C4H612
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.30 27.46 40.00 45.59
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH]=CC 41.07
195. C3H5(195)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.05 64.88 15.27 21.30 30.80 35.73
Thermo library: DFT_QCI_thermo
-1. CH3CHCH
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.39 22.01 31.90 36.80
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH2]C=O 43.04
36. CH2CHO(36)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.43 61.85 12.74 17.42 24.06 27.36
Thermo library: DFT_QCI_thermo
-1. CH2CHO
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.18 16.96 23.35 26.35
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[C]=C 26.04
25. H2CC(25)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.42 53.10 10.53 12.34 15.40 17.18
Thermo library: DFT_QCI_thermo
-1. H2CC
H298 S298 Cp300 Cp500 Cp1000 Cp1500
99.13 52.82 10.20 12.09 15.19 16.95
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH]1C=CC1 53.08
26595. S(26595)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.00 63.67 15.45 24.75 36.70 42.07
Thermo library: 2-BTP
-1. c-C4H5
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.45 24.75 36.70 42.07
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH]=CC=C 53.08
355. C4H5(355)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
86.37 68.33 18.75 27.51 37.38 42.20
Thermo library: DFT_QCI_thermo
-1. nC4H5
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.52 26.65 37.62 42.45
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.

Model 1: Unique Species (53)

IndexStructureLabelSMILESMW (g/mol)
-1. Ne Ne [Ne] 20.18
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 34.97 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
11. He(11) He(11) [He] 4.00
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
17. C(T)(17) C(T)(17) [C] 12.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
171.34 35.58 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
48. C2H2O(48) C2H2O(48) [CH]=C[O] 42.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.99 62.75 13.11 16.83 21.04 22.74
Thermo library: DFT_QCI_thermo
59. CHCHOH(59) CHCHOH(59) [CH]=CO 43.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.46 62.75 14.67 19.91 24.64 27.09
Thermo library: DFT_QCI_thermo
62. HOCO(62) HOCO(62) O=[C]O 45.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.68 60.19 11.28 13.91 16.78 17.92
Thermo library: DFT_QCI_thermo
63. CHO2(63) CHO2(63) [O]C=O 45.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.21 60.35 12.21 14.40 17.33 18.51
Thermo library: DFT_QCI_thermo
67. CH2O2(67) CH2O2(67) [CH2]O[O] 46.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.18 66.61 12.51 15.08 19.16 21.70
Thermo library: DFT_QCI_thermo + radical(ROOJ) + radical(CsJOOH)
72. CHO3(72) CHO3(72) [O]C(=O)O 61.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.60 65.22 13.10 17.08 21.88 23.44
Thermo library: 2-BTP_G4
73. CH3O2(73) CH3O2(73) [CH2]OO 47.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.08 66.39 14.53 18.61 24.12 26.77
Thermo library: DFT_QCI_thermo + radical(CsJOOH)
90. CHO3(90) CHO3(90) [O]OC=O 61.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.18 66.19 14.26 18.24 22.42 23.78
Thermo library: DFT_QCI_thermo
105. S(105) S(105) CCO[O] 61.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.03 74.15 17.54 24.67 35.32 40.48
Thermo library: DFT_QCI_thermo
117. S(117) S(117) CO[C]=O 59.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.62 70.50 15.21 20.16 28.37 31.69
Thermo library: DFT_QCI_thermo
127. C3H5O(127) C3H5O(127) CC[C]=O 57.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.92 74.68 17.70 24.03 34.88 40.16
Thermo library: DFT_QCI_thermo
141. S(141) S(141) CC([O])=O 59.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.88 67.74 14.61 20.26 28.24 31.92
Thermo library: DFT_QCI_thermo
201. CH3OO(201) CH3OO(201) CO[O] 47.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.26 64.41 12.05 16.19 22.97 26.24
Thermo library: DFT_QCI_thermo
610. S(610) S(610) [C]=CC(=O)O 70.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.26 72.03 18.53 23.80 30.92 33.71
Thermo library: 2-BTP_G4
997. O2(S)(997) O2(S)(997) O=O 32.00
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.54 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
5215. C3H3(5215) C3H3(5215) [C]1=CC1 39.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
124.11 60.44 12.14 17.19 24.07 27.18
Thermo library: 2-BTP_G4
5217. C3H4(5217) C3H4(5217) [CH2][C]=C 40.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.60 65.06 14.43 19.77 27.76 31.92
Thermo library: DFT_QCI_thermo + radical(Allyl_P) + radical(Cds_S)
5236. S(5236) S(5236) C=C=C[C]=O 67.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.14 73.48 19.52 25.63 34.51 38.29
Thermo library: 2-BTP_G4
5238. S(5238) S(5238) C#CC[C]=O 67.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.53 75.21 20.19 26.02 34.54 38.22
Thermo library: 2-BTP_G4
5307. S(5307) S(5307) C=C=CO[O] 71.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
62.32 74.15 19.53 25.90 34.81 38.54
Thermo library: 2-BTP_G4
5308. S(5308) S(5308) C#CCO[O] 71.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.22 75.46 19.86 26.00 34.80 38.39
Thermo library: 2-BTP_G4
5414. S(5414) S(5414) [C]1=COOC1 71.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.60 72.74 17.05 24.21 34.46 38.44
Thermo library: 2-BTP_G4
5748. S(5748) S(5748) C=[C]C1OO1 71.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.28 73.62 18.95 25.80 34.91 38.72
Thermo library: 2-BTP_G4
5756. S(5756) S(5756) C#CC1OO1 70.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.22 69.77 17.76 23.72 30.86 33.68
Thermo library: 2-BTP_G4
7757. C3H4(7757) C3H4(7757) [C]=CC 40.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.55 63.06 15.77 20.08 27.39 31.16
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(CdJ2_singlet-Cds)
10482. S(10482) S(10482) C=C=C=O 54.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.16 66.05 15.06 19.12 25.12 27.91
Thermo library: DFT_QCI_thermo
10540. S(10540) S(10540) C=C=C([O])O 71.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.63 72.51 22.55 29.13 35.35 38.14
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=COJ)
10653. S(10653) S(10653) C=C([C]=O)O[O] 86.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.62 86.30 24.88 29.67 35.15 36.46
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH) + group(Cds-O2d(Cds-Cds)H) +
radical(ROOJ) + radical(C=CCJ=O)
11197. S(11197) S(11197) [CH2]C(=C)O[O] 72.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.84 74.68 21.00 29.21 39.20 43.35
Thermo library: 2-BTP_G4
18834. S(18834) S(18834) C#CC([O])[O] 70.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.02 80.70 18.71 22.16 30.10 33.81
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CCOJ) + radical(CCOJ)
18883. S(18883) S(18883) C#CC(=O)O 70.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.23 70.26 18.09 23.84 30.54 33.32
Thermo library: 2-BTP_G4
19063. S(19063) S(19063) CC=C=C([O])O 85.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.50 81.10 27.72 36.91 47.28 52.14
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) + group(Cdd-
CdsCds) + radical(C=COJ)
25584. S(25584) S(25584) [CH2]C=C[CH2] 54.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.46 69.92 19.91 28.86 41.14 47.26
Thermo library: DFT_QCI_thermo + radical(Allyl_P) + radical(Allyl_P)
25587. S(25587) S(25587) C=C[C]C 54.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.32 93.49 20.80 28.75 42.04 48.55
Thermo group additivity estimation: group(Cs-CsHHH) + group(Cds-CdsCsH) +
group(Cds-CdsHH) + group(CsJ2_singlet-CsH)
25695. S(25695) S(25695) [CH2]C(=CC)O[O] 86.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.44 84.98 26.53 36.96 51.77 58.40
Thermo library: 2-BTP_G4
26589. S(26589) S(26589) C1=CCC1 54.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.45 62.63 15.50 25.77 40.08 46.98
Thermo library: CH
26596. S(26596) S(26596) [C]1CCC1 54.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
109.08 86.37 17.36 27.41 42.94 50.23
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-CsCsHH) + group(CsJ2_singlet-CsH) + ring(Cyclobutane)
26907. S(26907) S(26907) [O]OC1C=CC1 85.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.75 78.10 22.07 32.61 47.34 53.36
Thermo library: 2-BTP_G4
43117. S(43117) S(43117) C#C[C]C 52.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
141.95 88.96 19.93 25.76 35.27 40.91
Thermo group additivity estimation: group(Cs-CsHHH) + group(CsJ2_singlet-CsH) +
group(Ct-CtCs) + group(Ct-CtH)
43119. S(43119) S(43119) [C]=CC=C 52.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
113.79 68.82 19.14 24.91 32.84 36.76
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)
+ group(Cds-CdsCsH) + group(CdJ2_singlet-Cds)
43224. S(43224) S(43224) [CH]=C(C=C)C[CH2] 80.13
H298 S298 Cp300 Cp500 Cp1000 Cp1500
96.93 98.93 31.87 43.50 65.37 73.80
Thermo library: JetSurF2.0 + radical(RCCJ) + radical(Cds_P)
43298. S(43298) S(43298) C=C[C]=CO[O] 84.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.98 85.45 25.58 33.79 43.09 48.71
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) +
group(Cds-CdsHH) + radical(ROOJ) + radical(C=CJC=C)
47221. S(47221) S(47221) [CH]=C=C=C=O 65.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
88.86 72.52 18.72 22.54 27.07 30.05
Thermo library: 2-BTP + radical(C=C=CJ)
49979. S(49979) S(49979) C#CC(=C=O)O[O] 97.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.84 87.88 25.38 30.83 36.66 39.12
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
missing(O2d-Cdd) + group(Cds-(Cdd-O2d)CsOs) + group(Ct-Ct(Cds-Cds)) +
missing(Cdd-CdO2d) + group(Ct-CtH) + radical(ROOJ)
51013. S(51013) S(51013) O=[C]C1=C=C1 65.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
133.85 65.04 16.92 22.25 28.32 29.51
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)(Cds-Cds)) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-O2d(Cds-Cds)H) + group(Cdd-CdsCds) +
ring(Cyclopropadiene) + radical(C=C(C)CJ=O)
51137. S(51137) S(51137) [O]OC=C=C=C=O 97.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.30 88.64 24.69 30.61 36.56 39.17
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
missing(O2d-Cdd) + group(Cds-CdsOsH) + group(Cdd-CdsCds) +
group(Cdd-(Cdd-O2d)Cds) + missing(Cdd-CddO2d) + radical(ROOJ)
53668. S(53668) S(53668) O=[C]C#CC=O 81.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.20 80.62 20.23 25.40 32.00 33.83
Thermo group additivity estimation: group(Cds-O2d(Cds-Cds)H) +
group(Cds-O2d(Cds-Cds)H) + group(Ct-CtCs) + group(Ct-CtCs) + radical(CsCJ=O)
53749. S(53749) S(53749) O=C=C=C1[CH]O1 81.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.04 68.40 19.18 27.77 33.26 35.53
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + missing(O2d-Cdd) +
group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cdd-(Cdd-O2d)Cds) +
missing(Cdd-CddO2d) + ring(methyleneoxirane) + radical(C=CCJO)
53751. S(53751) S(53751) O=C=C=C=C=O 80.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.26 75.17 18.78 23.17 27.93 29.55
Thermo group additivity estimation: missing(O2d-Cdd) + missing(O2d-Cdd) +
group(Cdd-(Cdd-O2d)Cds) + group(Cdd-(Cdd-O2d)Cds) + missing(Cdd-CddO2d) +
missing(Cdd-CddO2d)
53753. S(53753) S(53753) O=C=C1[C]=CO1 81.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.60 72.76 19.66 25.15 31.58 35.21
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
missing(O2d-Cdd) + group(Cds-(Cdd-O2d)CsOs) + group(Cd-Cd(CCO)H) + group(Cds-
CdsOsH) + missing(Cdd-CdO2d) + ring(Oxetene) + radical(C=CJC=C)

Model 2: Unique Species (142)

IndexStructureLabelSMILESMW (g/mol)
-1. C C [C] 12.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
171.29 37.78 4.98 4.97 4.97 4.97
-1. HCCOH HCCOH C#CO 42.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.98 17.05 21.01 23.26
-1. cC3H4 cC3H4 C1=CC1 40.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.74 19.20 27.98 31.87
-1. aC3H5 aC3H5 [CH2]C=C 41.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.22 22.29 32.12 36.75
-1. C3H6 C3H6 C=CC 42.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.46 22.73 34.53 40.14
-1. iC3H7 iC3H7 C[CH]C 43.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.89 23.86 37.36 43.83
-1. C3H8 C3H8 CCC 44.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.68 26.87 41.74 48.84
-1. C2H3CHO C2H3CHO C=CC=O 56.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.30 23.20 33.34 37.74
-1. C4H2 C4H2 C#CC#C 50.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.72 21.89 26.60 29.00
-1. C4H7 C4H7 [CH2]CC=C 55.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.19 30.35 43.66 50.25
-1. C4H81 C4H81 C=CCC 56.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.51 30.79 46.85 55.10
-1. H2C4O H2C4O C=C=C=C=O 66.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.26 24.11 30.61 33.66
-1. C5H4O C5H4O O=C1C=CC=C1 80.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.20 69.30 19.45 29.19 42.23 47.76
-1. C5H4OH C5H4OH OC1=CC=C[CH]1 81.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.90 74.08 22.98 34.51 47.58 52.86
-1. C5H5 C5H5 [CH]1C=CC=C1 65.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.40 29.08 41.58 47.82
-1. C5H6 C5H6 C1=CCC=C1 66.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.10 65.51 18.13 30.13 45.87 52.36
-1. C6H2 C6H2 C#CC#CC#C 74.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.00 30.69 37.07 40.14
-1. C6H3 C6H3 [CH]=CC#CC#C 75.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.94 32.30 41.10 44.94
-1. l-C6H4 l-C6H4 C#CC#CC=C 76.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.22 33.96 44.79 49.54
-1. C6H5O C6H5O [O]c1ccccc1 93.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.90 74.53 23.48 36.10 51.29 57.24
-1. C6H5OH C6H5OH Oc1ccccc1 94.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.91 38.62 55.57 62.38
-1. C2O C2O [C]=C=O 40.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.56 55.83 10.32 11.73 13.66 14.62
-1. CH2CHCO CH2CHCO C=C[C]=O 55.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.30 64.41 15.00 20.50 28.64 32.35
-1. CH3CHOCH2 CH3CHOCH2 CC1CO1 58.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.47 26.50 39.88 45.82
-1. CH3CH2CHO CH3CH2CHO CCC=O 58.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.03 26.78 39.24 45.34
-1. CH3COCH3 CH3COCH3 CC(C)=O 58.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.90 70.66 17.81 25.70 38.76 44.85
-1. CH2OCH CH2OCH [CH]1CO1 43.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.19 16.68 23.99 27.26
-1. CH2OCH2 CH2OCH2 C1CO1 44.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.44 17.92 27.54 31.71
-1. tC4H9 tC4H9 C[C](C)C 57.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.76 29.73 48.87 57.67
-1. iC4H5 iC4H5 C=[C]C=C 53.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.10 26.89 37.45 42.53
-1. C4H6O23 C4H6O23 C1=COCC1 70.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.30 67.93 18.18 29.42 44.66 50.95
-1. nC4H3 nC4H3 [CH]=CC#C 51.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.69 23.12 29.79 33.05
-1. iC4H3 iC4H3 C#C[C]=C 51.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.93 23.47 29.86 33.10
-1. iC4H8 iC4H8 C=C(C)C 56.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.12 30.66 46.60 54.46
-1. iC4H10 iC4H10 CC(C)C 58.12
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.23 35.62 54.61 63.36
-1. C4H5-2 C4H5-2 [CH2]C#CC 53.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.84 25.65 36.34 41.55
-1. C5H5O(1,3) C5H5O(1,3) O=C1C=C[CH]C1 81.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.05 32.64 47.18 53.35
-1. C2H3CHOCH2 C2H3CHOCH2 C=CC1CO1 70.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.87 29.58 45.19 51.88
-1. CH3CHCHCHO CH3CHCHCHO CC=CC=O 70.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.29 29.17 44.56 50.65
-1. iC4H7 iC4H7 [CH2]C(=C)C 55.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.05 29.96 44.04 50.90
-1. iC4H9 iC4H9 [CH2]C(C)C 57.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.77 34.62 50.90 59.04
-1. CH2CHCHCHO CH2CHCHCHO [CH2]C=CC=O 69.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.93 29.99 42.48 48.09
-1. C4H6-2 C4H6-2 CC#CC 54.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.42 26.06 38.88 45.46
-1. CH3CHCHCO CH3CHCHCO CC=C[C]=O 69.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.08 29.70 41.74 47.42
-1. o-C6H4 o-C6H4 C1#CC=CC=C1 76.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.36 30.28 43.49 48.83
-1. C4H82 C4H82 CC=CC 56.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.49 29.62 46.23 54.79
-1. pC4H9 pC4H9 [CH2]CCC 57.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.25 34.09 50.67 58.92
-1. sC4H9 sC4H9 C[CH]CC 57.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.99 32.18 49.81 58.06
-1. C4H4O C4H4O C1=COC=C1 68.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.29 63.87 15.73 25.69 37.99 42.80
-1. C4H10 C4H10 CCCC 58.12
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.69 35.51 54.35 63.21
-1. C6H6 C6H6 c1ccccc1 78.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.69 33.08 50.42 57.79
-1. C6H5 C6H5 [c]1ccccc1 77.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.94 31.00 46.59 53.11
-1. C6H5CH3 C6H5CH3 Cc1ccccc1 92.14
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.95 76.51 24.84 40.59 62.45 71.58
-1. C6H5CH2 C6H5CH2 [CH2]c1ccccc1 91.13
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.31 76.74 26.23 40.83 60.22 68.24
-1. C6H5CH2OH C6H5CH2OH OCc1ccccc1 108.14
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.00 79.00 27.78 44.91 67.84 77.16
-1. C6H5CHO C6H5CHO O=Cc1ccccc1 106.12
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.86 41.86 60.95 68.54
-1. C6H5CO C6H5CO O=[C]c1ccccc1 105.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.75 40.65 57.42 64.04
-1. C6H4O2 C6H4O2 O=C1C=CC(=O)C=C1 108.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.06 38.20 53.53 59.76
-1. C4H6O25 C4H6O25 C1=CCOC1 70.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.00 67.93 18.18 29.42 44.66 50.95
-1. C5H5O(2,4) C5H5O(2,4) [O]C1C=CC=C1 81.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.99 31.74 46.89 53.29
-1. C5H5OH C5H5OH OC1C=CC=C1 82.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.71 34.06 50.05 56.96
-1. lC5H7 lC5H7 [CH2]C=CC=C 67.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.88 33.12 49.50 56.81
-1. OC6H4CH3 OC6H4CH3 Cc1cccc([O])c1 107.13
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.42 44.33 65.30 73.44
-1. HOC6H4CH3 HOC6H4CH3 Cc1cccc(O)c1 108.14
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.62 85.04 29.98 46.53 68.62 77.65
-1. C6H4CH3 C6H4CH3 Cc1cc[c]cc1 91.13
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.49 39.69 59.44 67.60
-1. C2H5OH C2H5OH CCO 46.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.16 67.06 15.67 22.84 34.16 39.53
-1. CH3CHOH CH3CHOH C[CH]O 45.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.97 20.78 30.07 34.56
-1. C2H4OH C2H4OH [CH2]CO 45.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.58 20.49 28.41 32.01
-1. CH3CH2O CH3CH2O CC[O] 45.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.59 19.54 29.20 33.77
-1. HOC2H4O2 HOC2H4O2 [O]OCCO 77.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.46 27.63 37.81 43.63
-1. HF HF F 20.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.96 6.98 7.20 7.71
-1. F F [F] 19.00
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.44 5.28 5.08 5.03
-1. F2 F2 FF 38.00
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.50 8.21 8.89 9.13
-1. CH3F CH3F CF 34.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.97 12.25 18.48 21.53
-1. CH2F2 CH2F2 FCF 52.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.26 14.08 20.01 22.51
-1. CHF3 CHF3 FC(F)F 70.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.25 16.59 21.78 23.60
-1. CF4 CF4 FC(F)(F)F 88.00
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.65 19.29 23.61 24.75
-1. CH2F CH2F [CH2]F 33.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.25 11.64 15.35 17.19
-1. CHF2 CHF2 F[CH]F 51.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.09 12.93 16.66 18.06
-1. CF3 CF3 F[C](F)F 69.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.94 15.13 18.26 19.08
-1. CHF CHF [CH]F 32.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.27 9.39 11.48 12.50
-1. CF2 CF2 F[C]F 50.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.32 11.11 12.96 13.45
-1. CF CF [C]F 31.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.19 7.70 8.55 8.83
-1. CF3O CF3O [O]C(F)(F)F 85.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.41 19.67 23.73 24.81
-1. CF2O CF2O O=C(F)F 66.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.33 14.46 17.81 18.81
-1. CHFO CHFO O=CF 48.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.68 12.35 16.25 17.83
-1. CFO CFO O=[C]F 47.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.32 10.77 12.62 13.24
-1. CH3-CH2F CH3-CH2F CCF 48.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.25 20.85 31.07 35.81
-1. CH3-CHF2 CH3-CHF2 CC(F)F 66.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.29 23.07 32.63 36.82
-1. CH3-CF3 CH3-CF3 CC(F)(F)F 84.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.83 25.90 34.48 37.94
-1. CH2F-CH2F CH2F-CH2F FCCF 66.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.61 22.49 33.12 37.68
-1. CH2F-CHF2 CH2F-CHF2 FCC(F)F 84.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.08 25.09 34.28 37.93
-1. CH2F-CF3 CH2F-CF3 FCC(F)(F)F 102.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.69 28.22 36.39 39.24
-1. CHF2-CHF2 CHF2-CHF2 FC(F)C(F)F 102.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.27 27.35 35.82 38.89
-1. CHF2-CF3 CHF2-CF3 FC(F)C(F)(F)F 120.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.96 30.49 38.03 40.26
-1. CF3-CF3 CF3-CF3 FC(F)(F)C(F)(F)F 138.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.51 33.29 39.91 41.35
-1. CH3-CHF CH3-CHF C[CH]F 47.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.04 19.07 27.31 31.23
-1. CH3-CF2 CH3-CF2 C[C](F)F 65.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.09 21.33 28.90 32.32
-1. CH2F-CH2 CH2F-CH2 [CH2]CF 47.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.89 19.19 27.37 31.23
-1. CH2F-CHF CH2F-CHF F[CH]CF 65.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.63 21.82 28.65 31.37
-1. CH2F-CF2 CH2F-CF2 FC[C](F)F 83.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.70 23.28 30.46 33.20
-1. CHF2-CH2 CHF2-CH2 [CH2]C(F)F 65.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.02 21.56 28.99 32.23
-1. CHF2-CHF CHF2-CHF F[CH]C(F)F 83.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.19 23.80 30.60 33.27
-1. CHF2-CF2 CHF2-CF2 F[C](F)C(F)F 101.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.15 25.66 32.09 34.20
-1. CF3-CH2 CF3-CH2 [CH2]C(F)(F)F 83.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.49 24.32 30.83 33.36
-1. CF3-CHF CF3-CHF F[CH]C(F)(F)F 101.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.52 26.22 32.27 34.33
-1. CF3-CF2 CF3-CF2 F[C](F)C(F)(F)F 119.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.19 28.28 33.92 35.37
-1. C2H3F C2H3F C=CF 46.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.00 17.02 24.09 27.25
-1. C2H2F2 C2H2F2 C=C(F)F 64.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.18 19.50 25.77 28.32
-1. C2H2F2 C2H2F2 FC=CF 64.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.90 19.03 25.58 28.23
-1. C2HF3 C2HF3 FC=C(F)F 82.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.60 21.59 27.24 29.27
-1. C2F4 C2F4 FC(F)=C(F)F 100.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.29 24.00 28.90 30.32
-1. C2H2F C2H2F C=[C]F 45.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.00 15.80 20.79 23.03
-1. C2H2F C2H2F [CH]=CF 45.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.13 16.09 21.03 23.25
-1. C2HF2 C2HF2 F[C]=CF 63.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.74 17.61 22.16 23.84
-1. C2HF2 C2HF2 [CH]=C(F)F 63.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.15 18.25 22.66 24.09
-1. C2F3 C2F3 F[C]=C(F)F 81.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.32 19.94 23.78 24.95
-1. C2HF C2HF C#CF 44.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.55 14.86 17.51 18.84
-1. C2F2 C2F2 FC#CF 62.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.64 16.25 19.07 19.94
-1. CHFCO CHFCO O=C=CF 60.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.56 17.11 21.64 23.47
-1. CF2CO CF2CO O=C=C(F)F 78.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.22 19.45 23.20 24.45
-1. CFCO CFCO O=C=[C]F 59.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.58 15.78 18.30 19.08
-1. CF3COF CF3COF O=C(F)C(F)(F)F 116.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.30 27.26 33.27 35.08
-1. CF3CO CF3CO O=[C]C(F)(F)F 97.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.42 21.56 26.78 28.38
-1. CF3CHO CF3CHO O=CC(F)(F)F 98.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.28 24.89 31.63 34.06
-1. BR2 BR2 BrBr 159.81
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.38 58.66 8.62 8.87 9.03 9.11
-1. HBR HBR Br 80.91
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.57 47.49 6.97 7.04 7.73 8.29
-1. BR BR [Br] 79.90
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.73 41.83 4.97 4.97 5.11 5.32
-1. BRO BRO [O]Br 95.90
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.54 55.66 8.17 9.25 9.53 9.39
-1. BROH BROH OBr 96.91
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.77 59.22 9.18 10.33 11.70 12.46
-1. CH3BR CH3BR CBr 94.94
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.71 58.78 10.14 13.44 18.84 21.57
-1. CH2BR CH2BR [CH2]Br 93.93
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.25 7.78 13.44 16.33
-1. C2H5BR C2H5BR CCBr 108.97
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.72 68.75 15.41 21.92 31.62 36.11
-1. C2H3BR C2H3BR C=CBr 106.95
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.70 65.83 13.15 17.78 24.15 27.15
-1. CF3BR CF3BR FC(F)(F)Br 148.91
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.50 71.14 16.61 20.62 24.12 24.97
-1. CF3CHCH2 CF3CHCH2 C=CC(F)(F)F 96.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.85 76.34 21.77 29.98 39.51 43.24
-1. CF3CCH2 CF3CCH2 C=[C]C(F)(F)F 95.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.62 77.77 21.86 28.78 36.17 38.92
-1. CF3CCH CF3CCH C#CC(F)(F)F 94.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.18 27.15 32.92 35.01
-1. CF3COCH3 CF3COCH3 CC(=O)C(F)(F)F 112.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.03 34.81 45.75 50.04
-1. CF3CHBRCH2 CF3CHBRCH2 [CH2]C(Br)C(F)(F)F 175.96
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.40 37.16 46.80 50.55
-1. BTP BTP C=C(Br)C(F)(F)F 174.95
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.82 33.93 42.52 45.64
-1. CF3CBRCH CF3CBRCH [CH]=C(Br)C(F)(F)F 173.94
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.00 32.76 39.10 41.17

Reaction families:
























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Reaction Details:




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Model 1 Reactions (825)

Model 2 Reactions (1591)

Common Reactions (238)

Index.FamilyIndex.Family
O2(4) + H(5) ⇔ O(6) + OH(7)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
1. FFCM1(-) 1. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.6+5.8+6.3
Arrhenius(A=(9.841e+13,'cm^3/(mol*s)'), n=0, Ea=(15.31,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.6+5.7+6.3
Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17041,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54 		H298 (kcal/mol) = 16.42
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 14.65
! Library reaction: FFCM1(-) ! Flux pairs: O2(4), OH(7); H(5), O(6); O2(4)+H(5)=O(6)+OH(7) 9.841000e+13 0.000 15.310 ! Library reaction: Unclassified H+O2=O+OH 2.203000e+16 -0.671 17.041
O(6) + H2(8) ⇔ H(5) + OH(7)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
2. FFCM1(-) 2. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.1+6.8
MultiArrhenius(arrhenius=[Arrhenius(A=(3.848e+12,'cm^3/(mol*s)'), n=0, Ea=(7.95,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(6.687e+14,'cm^3/(mol*s)'), n=0, Ea=(19.18,'kcal/mol'), T0=(1,'K'))])
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.4+6.3+6.9
Arrhenius(A=(45890,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91 		H298 (kcal/mol) = 1.52
S298 (cal/mol*K) = 1.60
G298 (kcal/mol) = 1.05
! Library reaction: FFCM1(-) O(6)+H2(8)=H(5)+OH(7) 3.848000e+12 0.000 7.950 DUPLICATE ! Library reaction: FFCM1(-) O(6)+H2(8)=H(5)+OH(7) 6.687000e+14 0.000 19.180 DUPLICATE ! Library reaction: Unclassified H2+O=H+OH 4.589000e+04 2.700 6.260
OH(7) + H2(8) ⇔ H(5) + H2O(9)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
4. FFCM1(-) 3. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+7.0
Arrhenius(A=(2.256e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3.437,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.5+6.8
Arrhenius(A=(1.734e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76 		H298 (kcal/mol) = -14.67
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -13.90
! Library reaction: FFCM1(-) ! Flux pairs: OH(7), H2O(9); H2(8), H(5); OH(7)+H2(8)=H(5)+H2O(9) 2.256000e+08 1.510 3.437 ! Library reaction: Unclassified H2+OH=H+H2O 1.734000e+08 1.510 3.430
OH(7) + OH(7) ⇔ O(6) + H2O(9)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
5. FFCM1(-) 4. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(31610,'cm^3/(mol*s)'), n=2.42, Ea=(-1.928,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.5+6.8
Arrhenius(A=(39730,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66 		H298 (kcal/mol) = -16.19
S298 (cal/mol*K) = -4.19
G298 (kcal/mol) = -14.94
! Library reaction: FFCM1(-) ! Flux pairs: OH(7), H2O(9); OH(7), O(6); OH(7)+OH(7)=O(6)+H2O(9) 3.161000e+04 2.420 -1.928 ! Library reaction: Unclassified OH+OH=H2O+O 3.973000e+04 2.400 -2.110
H2(8) ⇔ H(5) + H(5)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
6. FFCM1(-) 5. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.4-12.3-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -33.4-11.3-4.1-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.58e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104.39,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 12.02, Molecule(smiles="[He]"): 0.0, Molecule(smiles="[H][H]"): 2.55, Molecule(smiles="[Ar]"): 0.0, Molecule(smiles="[C-]#[O+]"): 1.95, Molecule(smiles="O=C=O"): 3.83, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 1.01})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+4.3+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +5.9+5.3+5.0+4.7
ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.63, Molecule(smiles="O=C=O"): 0.0, Molecule(smiles="[H][H]"): 0.0, Molecule(smiles="O"): 0.0})
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.61
G298 (kcal/mol) = 97.17 		H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17
! Library reaction: FFCM1(-) ! Flux pairs: H2(8), H(5); H2(8), H(5); H2(8)+M=H(5)+H(5)+M 4.580e+19 -1.400 104.390 Ar(10)/0.00/ N2/1.01/ H2O(9)/12.02/ CH4(3)/2.00/ He(11)/0.00/ H2(8)/2.55/ CO(14)/1.95/ CO2(15)/3.83/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ ! Library reaction: Unclassified H+H+M=H2+M 1.780e+18 -1.000 0.000 H2O(9)/0.00/ CO2(15)/0.00/ H2(8)/0.00/ Ar(10)/0.63/
O(6) + O(6) ⇔ O2(4)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
9. FFCM1(-) 11. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.16e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 12.0, Molecule(smiles="[He]"): 0.0, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="[Ar]"): 0.0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.2+2.8+2.6
log10(k(10 bar)/[mole,m,s]) +4.8+4.2+3.8+3.6
ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.83, Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[H][H]"): 2.4, Molecule(smiles="O"): 15.4})
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80 		H298 (kcal/mol) = -119.11
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -110.78
! Library reaction: FFCM1(-) ! Flux pairs: O(6), O2(4); O(6), O2(4); O(6)+O(6)+M=O2(4)+M 6.160e+15 -0.500 0.000 Ar(10)/0.00/ H2O(9)/12.00/ CH4(3)/2.00/ He(11)/0.00/ H2(8)/2.50/ CO(14)/1.90/ CO2(15)/3.80/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ ! Library reaction: Unclassified O+O+M=O2+M 1.200e+17 -1.000 0.000 H2O(9)/15.40/ CO2(15)/3.60/ H2(8)/2.40/ CO(14)/1.75/ Ar(10)/0.83/
O(6) + H(5) ⇔ OH(7)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
12. FFCM1(-) 10. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.71e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 15.8, Molecule(smiles="[He]"): 0.75, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[C-]#[O+]"): 2.52, Molecule(smiles="O=C=O"): 5.01, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 1.32})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.7+5.1+4.7+4.5
log10(k(10 bar)/[mole,m,s]) +6.7+6.1+5.7+5.5
ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 12.0})
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27 		H298 (kcal/mol) = -102.68
S298 (cal/mol*K) = -22.00
G298 (kcal/mol) = -96.13
! Library reaction: FFCM1(-) ! Flux pairs: O(6), OH(7); H(5), OH(7); O(6)+H(5)+M=OH(7)+M 4.710e+18 -1.000 0.000 Ar(10)/0.75/ N2/1.32/ H2O(9)/15.80/ CH4(3)/2.00/ He(11)/0.75/ H2(8)/2.50/ CO(14)/2.52/ CO2(15)/5.01/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ ! Library reaction: Unclassified H+O+M=OH+M 9.428e+18 -1.000 0.000 H2O(9)/12.00/ CO2(15)/3.60/ H2(8)/2.00/ CO(14)/1.75/ Ar(10)/0.70/
H2O(9) ⇔ H(5) + OH(7)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
13. FFCM1(-) 9. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.06e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120.8,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 0.0, Molecule(smiles="[He]"): 1.33, Molecule(smiles="[H][H]"): 3.77, Molecule(smiles="[Ar]"): 1.23, Molecule(smiles="[C-]#[O+]"): 2.4, Molecule(smiles="O=C=O"): 4.67, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 2.46, Molecule(smiles="[O][O]"): 1.5})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.0+5.1+4.6+4.2
log10(k(10 bar)/[mole,m,s]) +7.0+6.1+5.6+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.38, Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.3})
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93 		H298 (kcal/mol) = -118.87
S298 (cal/mol*K) = -26.19
G298 (kcal/mol) = -111.07
! Library reaction: FFCM1(-) ! Flux pairs: H2O(9), H(5); H2O(9), OH(7); H2O(9)+M=H(5)+OH(7)+M 6.060e+27 -3.322 120.800 Ar(10)/1.23/ N2/2.46/ H2O(9)/0.00/ CH4(3)/2.00/ O2(4)/1.50/ He(11)/1.33/ H2(8)/3.77/ CO(14)/2.40/ CO2(15)/4.67/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ ! Library reaction: Unclassified H+OH+M=H2O+M 1.100e+22 -2.000 0.000 H2O(9)/6.30/ CO2(15)/3.60/ H2(8)/2.00/ CO(14)/1.75/ Ar(10)/0.38/
O2(4) + H(5) ⇔ HO2(12)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
15. FFCM1(-) 12. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.2+4.6+4.1+3.8
log10(k(10 bar)/[mole,m,s]) +6.2+5.5+5.1+4.8
Troe(arrheniusHigh=Arrhenius(A=(4.565e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+20,'cm^6/(mol^2*s)'), n=-1.72, Ea=(0.525,'kcal/mol'), T0=(1,'K')), alpha=0.5, T3=(30,'K'), T1=(90000,'K'), T2=(90000,'K'), efficiencies={Molecule(smiles="O"): 15.81, Molecule(smiles="[He]"): 0.71, Molecule(smiles="[H][H]"): 1.87, Molecule(smiles="[Ar]"): 0.6, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.45, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 0.96, Molecule(smiles="[O][O]"): 0.75})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.7+4.3+4.0
log10(k(10 bar)/[mole,m,s]) +6.4+5.7+5.3+5.0
Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.4, Molecule(smiles="[C-]#[O+]"): 1.09, Molecule(smiles="O=C=O"): 2.18, Molecule(smiles="O"): 11.89, Molecule(smiles="[O][O]"): 0.85})
H298 (kcal/mol) = -49.37
S298 (cal/mol*K) = -21.83
G298 (kcal/mol) = -42.86 		H298 (kcal/mol) = -49.10
S298 (cal/mol*K) = -21.69
G298 (kcal/mol) = -42.64
! Library reaction: FFCM1(-) ! Flux pairs: O2(4), HO2(12); H(5), HO2(12); O2(4)+H(5)(+M)=HO2(12)(+M) 4.565e+12 0.440 0.000 Ar(10)/0.60/ N2/0.96/ H2O(9)/15.81/ CH4(3)/2.00/ O2(4)/0.75/ He(11)/0.71/ H2(8)/1.87/ CO(14)/1.90/ CO2(15)/3.45/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 6.370e+20 -1.720 0.525 / TROE/ 5.000e-01 30 9e+04 9e+04 / ! Library reaction: Unclassified H+O2(+M)=HO2(+M) 6.139e+12 0.440 0.000 O2(4)/0.85/ H2O(9)/11.89/ CO2(15)/2.18/ CO(14)/1.09/ Ar(10)/0.40/ LOW/ 7.594e+19 -1.400 0.000 / TROE/ 5.000e-01 1e-30 1e+30 0 /
H(5) + HO2(12) ⇔ O2(4) + H2(8)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
16. FFCM1(-) 13. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.3+7.5
Arrhenius(A=(1.23386,'m^3/(mol*s)'), n=2.20778, Ea=(-5.6135,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.14332, dn = +|- 0.017732, dEa = +|- 0.0926993 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.945e+06,'cm^3/(mol*s)'), n=2.087, Ea=(-1.455,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0-4.6-0.3+2.0
Arrhenius(A=(591600,'cm^3/(mol*s)'), n=2.433, Ea=(53502,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.84
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -54.31 		H298 (kcal/mol) = 55.10
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = 54.53
! Library reaction: FFCM1(-) ! Flux pairs: HO2(12), O2(4); H(5), H2(8); H(5)+HO2(12)=O2(4)+H2(8) 2.945000e+06 2.087 -1.455 ! Library reaction: Unclassified H2+O2=H+HO2 5.916000e+05 2.433 53.502
H(5) + HO2(12) ⇔ OH(7) + OH(7)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
17. FFCM1(-) 16. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.7
Arrhenius(A=(5.888e+13,'cm^3/(mol*s)'), n=0, Ea=(0.3,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.5+7.5
Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.11
S298 (cal/mol*K) = 5.89
G298 (kcal/mol) = -38.86 		H298 (kcal/mol) = -37.16
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -38.84
! Library reaction: FFCM1(-) ! Flux pairs: HO2(12), OH(7); H(5), OH(7); H(5)+HO2(12)=OH(7)+OH(7) 5.888000e+13 0.000 0.300 ! Library reaction: Unclassified H+HO2=OH+OH 3.743000e+13 0.000 0.295
H(5) + HO2(12) ⇔ O(6) + H2O(9)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
18. FFCM1(-) 15. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.632e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.5+6.5+6.5
Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.07
S298 (cal/mol*K) = 1.55
G298 (kcal/mol) = -53.53 		H298 (kcal/mol) = -53.35
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -53.78
! Library reaction: FFCM1(-) ! Flux pairs: HO2(12), H2O(9); H(5), O(6); H(5)+HO2(12)=O(6)+H2O(9) 1.632000e+12 0.000 0.000 ! Library reaction: Unclassified H+HO2=H2O+O 3.970000e+12 0.000 0.671
O(6) + HO2(12) ⇔ O2(4) + OH(7)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
19. FFCM1(-) 17. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(1.609e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.445,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.44
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -53.40 		H298 (kcal/mol) = -53.58
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -53.49
! Library reaction: FFCM1(-) ! Flux pairs: HO2(12), O2(4); O(6), OH(7); O(6)+HO2(12)=O2(4)+OH(7) 1.609000e+13 0.000 -0.445 ! Library reaction: Unclassified HO2+O=O2+OH 4.000000e+13 0.000 0.000
OH(7) + HO2(12) ⇔ O2(4) + H2O(9)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
20. FFCM1(-) 20. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.3+7.6
MultiArrhenius(arrhenius=[Arrhenius(A=(7.347e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.093,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(4.534e+14,'cm^3/(mol*s)'), n=0, Ea=(10.93,'kcal/mol'), T0=(1,'K'))])
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+7.4+8.6
MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(60,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34800,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -69.39
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -68.07 		H298 (kcal/mol) = -69.77
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -68.43
! Library reaction: FFCM1(-) OH(7)+HO2(12)=O2(4)+H2O(9) 7.347000e+12 0.000 -1.093 DUPLICATE ! Library reaction: FFCM1(-) OH(7)+HO2(12)=O2(4)+H2O(9) 4.534000e+14 0.000 10.930 DUPLICATE ! Library reaction: Unclassified HO2+OH=H2O+O2 1.410000e+18 -1.760 0.060 DUPLICATE ! Library reaction: Unclassified HO2+OH=H2O+O2 1.120000e+85 -22.300 26.900 DUPLICATE ! Library reaction: Unclassified HO2+OH=H2O+O2 1.074000e+71 -16.720 32.900 DUPLICATE ! Library reaction: Unclassified HO2+OH=H2O+O2 2.510000e+12 2.000 40.000 DUPLICATE ! Library reaction: Unclassified HO2+OH=H2O+O2 1.000000e+136 -40.000 34.800 DUPLICATE
HO2(12) + HO2(12) ⇔ O2(4) + H2O2(13)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
22. FFCM1(-) 18. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+6.5+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(1.958e+11,'cm^3/(mol*s)'), n=0, Ea=(-1.409,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1.111e+14,'cm^3/(mol*s)'), n=0, Ea=(11.04,'kcal/mol'), T0=(1,'K'))])
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.8+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -37.56
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -36.25 		H298 (kcal/mol) = -38.48
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -37.16
! Library reaction: FFCM1(-) HO2(12)+HO2(12)=O2(4)+H2O2(13) 1.958000e+11 0.000 -1.409 DUPLICATE ! Library reaction: FFCM1(-) HO2(12)+HO2(12)=O2(4)+H2O2(13) 1.111000e+14 0.000 11.040 DUPLICATE ! Library reaction: Unclassified HO2+HO2=H2O2+O2 1.300000e+11 0.000 -1.630 DUPLICATE ! Library reaction: Unclassified HO2+HO2=H2O2+O2 3.658000e+14 0.000 12.000 DUPLICATE
H2O2(13) ⇔ OH(7) + OH(7)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
24. FFCM1(-) 14. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.9+1.9+4.9+6.2
log10(k(10 bar)/[mole,m,s]) -7.2+2.8+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2.187e+12,'s^-1'), n=0.9, Ea=(48.75,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48.75,'kcal/mol'), T0=(1,'K')), alpha=0.58, T3=(30,'K'), T1=(90000,'K'), T2=(90000,'K'), efficiencies={Molecule(smiles="O"): 6.63, Molecule(smiles="[He]"): 0.65, Molecule(smiles="[H][H]"): 3.27, Molecule(smiles="[Ar]"): 0.85, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="OO"): 6.61, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="C=O"): 2.33, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 1.33, Molecule(smiles="[O][O]"): 1.2})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.9+5.0+4.5+4.2
log10(k(10 bar)/[mole,m,s]) +6.5+5.8+5.4+5.1
Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2293,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 49.82
S298 (cal/mol*K) = 32.14
G298 (kcal/mol) = 40.25 		H298 (kcal/mol) = -50.42
S298 (cal/mol*K) = -31.76
G298 (kcal/mol) = -40.96
! Library reaction: FFCM1(-) ! Flux pairs: H2O2(13), OH(7); H2O2(13), OH(7); H2O2(13)(+M)=OH(7)+OH(7)(+M) 2.187e+12 0.900 48.750 Ar(10)/0.85/ N2/1.33/ H2O(9)/6.63/ CH4(3)/2.00/ O2(4)/1.20/ He(11)/0.65/ H2(8)/3.27/ CO(14)/2.80/ H2O2(13)/6.61/ CO2(15)/1.60/ CH2O(21)/2.33/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 2.490e+24 -2.300 48.750 / TROE/ 5.800e-01 30 9e+04 9e+04 / ! Library reaction: Unclassified OH+OH(+M)=H2O2(+M) 1.110e+14 -0.370 0.000 H2O(9)/6.00/ CO2(15)/3.60/ H2(8)/2.00/ CO(14)/1.75/ Ar(10)/0.70/ LOW/ 2.010e+17 -0.584 -2.293 / TROE/ 7.346e-01 94 1.76e+03 5.18e+03 /
H(5) + H2O2(13) ⇔ OH(7) + H2O(9)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
25. FFCM1(-) 26. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2.045e+13,'cm^3/(mol*s)'), n=0, Ea=(3.97,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.94
S298 (cal/mol*K) = 5.84
G298 (kcal/mol) = -70.68 		H298 (kcal/mol) = -68.45
S298 (cal/mol*K) = 5.57
G298 (kcal/mol) = -70.11
! Library reaction: FFCM1(-) ! Flux pairs: H2O2(13), H2O(9); H(5), OH(7); H(5)+H2O2(13)=OH(7)+H2O(9) 2.045000e+13 0.000 3.970 ! Library reaction: Unclassified H+H2O2=H2O+OH 2.410000e+13 0.000 3.970
H(5) + H2O2(13) ⇔ HO2(12) + H2(8)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
26. FFCM1(-) 25. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.0+6.6+6.9
Arrhenius(A=(5.856e+13,'cm^3/(mol*s)'), n=0, Ea=(7.95,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.6+6.4+6.8
Arrhenius(A=(6.05e+06,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.27
S298 (cal/mol*K) = 2.64
G298 (kcal/mol) = -18.06 		H298 (kcal/mol) = -16.63
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = -17.38
! Library reaction: FFCM1(-) ! Flux pairs: H2O2(13), HO2(12); H(5), H2(8); H(5)+H2O2(13)=HO2(12)+H2(8) 5.856000e+13 0.000 7.950 ! Library reaction: Unclassified H+H2O2=H2+HO2 6.050000e+06 2.000 5.200
O(6) + H2O2(13) ⇔ OH(7) + HO2(12)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
27. FFCM1(-) 27. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.7+7.1
Arrhenius(A=(8.513e+06,'cm^3/(mol*s)'), n=2, Ea=(3.97,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.2
Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.87
S298 (cal/mol*K) = 4.30
G298 (kcal/mol) = -17.15 		H298 (kcal/mol) = -15.11
S298 (cal/mol*K) = 4.12
G298 (kcal/mol) = -16.33
! Library reaction: FFCM1(-) ! Flux pairs: H2O2(13), HO2(12); O(6), OH(7); O(6)+H2O2(13)=OH(7)+HO2(12) 8.513000e+06 2.000 3.970 ! Library reaction: Unclassified H2O2+O=HO2+OH 9.630000e+06 2.000 3.970
OH(7) + H2O2(13) ⇔ HO2(12) + H2O(9)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
28. FFCM1(-) 28. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.565e+12,'cm^3/(mol*s)'), n=0, Ea=(0.318,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(7.27,'kcal/mol'), T0=(1,'K'))])
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+7.7+8.2
MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37600,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.83
S298 (cal/mol*K) = -0.04
G298 (kcal/mol) = -31.82 		H298 (kcal/mol) = -31.29
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -31.27
! Library reaction: FFCM1(-) OH(7)+H2O2(13)=HO2(12)+H2O(9) 1.565000e+12 0.000 0.318 DUPLICATE ! Library reaction: FFCM1(-) OH(7)+H2O2(13)=HO2(12)+H2O(9) 7.340000e+13 0.000 7.270 DUPLICATE ! Library reaction: Unclassified H2O2+OH=H2O+HO2 2.000000e+12 0.000 0.427 DUPLICATE ! Library reaction: Unclassified H2O2+OH=H2O+HO2 2.670000e+41 -7.000 37.600 DUPLICATE
O(6) + CO(14) ⇔ CO2(15)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
30. FFCM1(-) 30. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.4+2.7+2.6+2.4
log10(k(10 bar)/[mole,m,s]) +3.4+3.7+3.6+3.4
Lindemann(arrheniusHigh=Arrhenius(A=(1.88e+11,'cm^3/(mol*s)'), n=0, Ea=(2.43,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+21,'cm^6/(mol^2*s)'), n=-2.1, Ea=(5.5,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 12.0, Molecule(smiles="[He]"): 2.5, Molecule(smiles="[Ar]"): 0.87, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.1+3.4+3.3+3.1
log10(k(10 bar)/[mole,m,s]) +3.1+3.6+3.7+3.7
Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 12.0})
H298 (kcal/mol) = -127.37
S298 (cal/mol*K) = -34.63
G298 (kcal/mol) = -117.05 		H298 (kcal/mol) = -127.19
S298 (cal/mol*K) = -34.64
G298 (kcal/mol) = -116.87
! Library reaction: FFCM1(-) ! Flux pairs: O(6), CO2(15); CO(14), CO2(15); O(6)+CO(14)(+M)=CO2(15)(+M) 1.880e+11 0.000 2.430 Ar(10)/0.87/ H2O(9)/12.00/ CH4(3)/2.00/ He(11)/2.50/ CO(14)/1.90/ CO2(15)/3.80/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 1.400e+21 -2.100 5.500 / ! Library reaction: Unclassified CO+O(+M)=CO2(+M) 1.362e+10 0.000 2.384 H2O(9)/12.00/ CO2(15)/3.60/ H2(8)/2.00/ CO(14)/1.75/ Ar(10)/0.70/ LOW/ 1.173e+24 -2.790 4.191 /
O2(4) + CO(14) ⇔ O(6) + CO2(15)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
31. FFCM1(-) 33. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-4.2-0.8+1.0
Arrhenius(A=(1.533e+12,'cm^3/(mol*s)'), n=0, Ea=(47.7,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8-4.4-0.9+0.8
Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.23
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -6.24 		H298 (kcal/mol) = -8.08
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -6.09
! Library reaction: FFCM1(-) ! Flux pairs: CO(14), CO2(15); O2(4), O(6); O2(4)+CO(14)=O(6)+CO2(15) 1.533000e+12 0.000 47.700 ! Library reaction: Unclassified CO+O2=CO2+O 1.119000e+12 0.000 47.700
OH(7) + CO(14) ⇔ H(5) + CO2(15)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
32. FFCM1(-) 31. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.2+5.4+5.6
MultiArrhenius(arrhenius=[Arrhenius(A=(61870,'cm^3/(mol*s)'), n=2.053, Ea=(-0.356,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(5.017e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(0.332,'kcal/mol'), T0=(1,'K'))])
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.2+5.4+5.6
MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-355.67,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.83,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -24.56
S298 (cal/mol*K) = -12.68
G298 (kcal/mol) = -20.78 		H298 (kcal/mol) = -24.50
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = -20.74
! Library reaction: FFCM1(-) OH(7)+CO(14)=H(5)+CO2(15) 6.187000e+04 2.053 -0.356 DUPLICATE ! Library reaction: FFCM1(-) OH(7)+CO(14)=H(5)+CO2(15) 5.017000e+12 -0.664 0.332 DUPLICATE ! Library reaction: Unclassified CO+OH=CO2+H 5.872000e+04 2.053 -0.356 DUPLICATE ! Library reaction: Unclassified CO+OH=CO2+H 5.757000e+12 -0.664 0.332 DUPLICATE
HO2(12) + CO(14) ⇔ OH(7) + CO2(15)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
34. FFCM1(-) 34. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.8+3.5+4.4
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17.944,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.8+3.5+4.4
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17942.6,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -61.67
S298 (cal/mol*K) = -6.79
G298 (kcal/mol) = -59.65 		H298 (kcal/mol) = -61.66
S298 (cal/mol*K) = -6.99
G298 (kcal/mol) = -59.58
! Library reaction: FFCM1(-) ! Flux pairs: CO(14), CO2(15); HO2(12), OH(7); HO2(12)+CO(14)=OH(7)+CO2(15) 1.570000e+05 2.180 17.944 ! Library reaction: Unclassified CO+HO2=CO2+OH 1.570000e+05 2.180 17.943
HCO(16) ⇔ H(5) + CO(14)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
35. FFCM1(-) 39. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.1+5.3+6.2+6.6
log10(k(10 bar)/[mole,m,s]) +3.1+6.3+7.2+7.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.8e+17,'cm^3/(mol*s)'), n=-1.2, Ea=(17.734,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 15.31, Molecule(smiles="[He]"): 1.31, Molecule(smiles="[H][H]"): 1.31, Molecule(smiles="[Ar]"): 1.4, Molecule(smiles="[C-]#[O+]"): 2.4, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 3.29, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.6, Molecule(smiles="N#N"): 1.31, Molecule(smiles="[O][O]"): 1.32})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.8+5.9+6.8+7.2
log10(k(10 bar)/[mole,m,s]) +3.8+6.9+7.8+8.2
ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 0.0})
H298 (kcal/mol) = 15.61
S298 (cal/mol*K) = 21.04
G298 (kcal/mol) = 9.34 		H298 (kcal/mol) = 15.65
S298 (cal/mol*K) = 21.04
G298 (kcal/mol) = 9.38
! Library reaction: FFCM1(-) ! Flux pairs: HCO(16), H(5); HCO(16), CO(14); HCO(16)+M=H(5)+CO(14)+M 4.800e+17 -1.200 17.734 Ar(10)/1.40/ N2/1.31/ H2O(9)/15.31/ CH4(3)/2.60/ O2(4)/1.32/ He(11)/1.31/ H2(8)/1.31/ CO(14)/2.40/ CO2(15)/2.00/ CH2O(21)/3.29/ C2H6(32)/3.00/ CH3OH(27)/3.00/ ! Library reaction: Unclassified HCO+M=CO+H+M 3.740e+17 -1.000 17.000 H2O(9)/0.00/ CO2(15)/3.60/ H2(8)/2.00/ CO(14)/1.75/
H(5) + HCO(16) ⇔ H2(8) + CO(14)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
36. FFCM1(-) 35. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.482e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.592e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -88.59
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -87.83 		H298 (kcal/mol) = -88.56
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -87.79
! Library reaction: FFCM1(-) ! Flux pairs: HCO(16), CO(14); H(5), H2(8); H(5)+HCO(16)=H2(8)+CO(14) 8.482000e+13 0.000 0.000 ! Library reaction: Unclassified H+HCO=CO+H2 8.592000e+13 0.000 0.000
O(6) + HCO(16) ⇔ OH(7) + CO(14)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
37. FFCM1(-) 36. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -87.19
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -86.92 		H298 (kcal/mol) = -87.04
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -86.75
! Library reaction: FFCM1(-) ! Flux pairs: HCO(16), CO(14); O(6), OH(7); O(6)+HCO(16)=OH(7)+CO(14) 3.010000e+13 0.000 0.000 ! Library reaction: Unclassified HCO+O=CO+OH 3.000000e+13 0.000 0.000
O(6) + HCO(16) ⇔ H(5) + CO2(15)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
38. FFCM1(-) 37. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.001e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -111.75
S298 (cal/mol*K) = -13.59
G298 (kcal/mol) = -107.70 		H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -13.60
G298 (kcal/mol) = -107.49
! Library reaction: FFCM1(-) ! Flux pairs: HCO(16), CO2(15); O(6), H(5); O(6)+HCO(16)=H(5)+CO2(15) 3.001000e+13 0.000 0.000 ! Library reaction: Unclassified HCO+O=CO2+H 3.000000e+13 0.000 0.000
OH(7) + HCO(16) ⇔ H2O(9) + CO(14)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
39. FFCM1(-) 38. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.199e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -103.15
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -101.58 		H298 (kcal/mol) = -103.23
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -101.69
! Library reaction: FFCM1(-) ! Flux pairs: HCO(16), CO(14); OH(7), H2O(9); OH(7)+HCO(16)=H2O(9)+CO(14) 1.199000e+14 0.000 0.000 ! Library reaction: Unclassified HCO+OH=CO+H2O 3.020000e+13 0.000 0.000
O2(4) + HCO(16) ⇔ HO2(12) + CO(14)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
40. FFCM1(-) 41. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.7
Arrhenius(A=(7.562e+10,'cm^3/(mol*s)'), n=0.521, Ea=(-0.521,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.0+7.1+7.1
Arrhenius(A=(2.408e+10,'cm^3/(mol*s)'), n=0.807, Ea=(-727,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -33.75
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -33.52 		H298 (kcal/mol) = -33.46
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = -33.26
! Library reaction: FFCM1(-) ! Flux pairs: HCO(16), CO(14); O2(4), HO2(12); O2(4)+HCO(16)=HO2(12)+CO(14) 7.562000e+10 0.521 -0.521 ! Library reaction: Unclassified HCO+O2=CO+HO2 2.408000e+10 0.807 -0.727
O(6) + CH(18) ⇔ H(5) + CO(14)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
44. FFCM1(-) 46. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -176.10
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -173.84 		H298 (kcal/mol) = -176.64
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -174.38
! Library reaction: FFCM1(-) ! Flux pairs: CH(18), CO(14); O(6), H(5); O(6)+CH(18)=H(5)+CO(14) 5.700000e+13 0.000 0.000 ! Library reaction: Unclassified CH+O=CO+H 5.700000e+13 0.000 0.000
OH(7) + CH(18) ⇔ H(5) + HCO(16)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
45. FFCM1(-) 47. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -88.91
S298 (cal/mol*K) = -6.67
G298 (kcal/mol) = -86.92 		H298 (kcal/mol) = -89.60
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -87.63
! Library reaction: FFCM1(-) ! Flux pairs: CH(18), HCO(16); OH(7), H(5); OH(7)+CH(18)=H(5)+HCO(16) 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH+OH=H+HCO 3.000000e+13 0.000 0.000
H2(8) + CH(18) ⇔ H(5) + CH2(T)(19)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
46. FFCM1(-) 48. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.5+7.7+7.8
Arrhenius(A=(1.612e+14,'cm^3/(mol*s)'), n=0, Ea=(3.32,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+7.0+7.5+7.8
Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1670,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 3.35
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = 3.59 		H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = 3.43
! Library reaction: FFCM1(-) ! Flux pairs: CH(18), CH2(T)(19); H2(8), H(5); H2(8)+CH(18)=H(5)+CH2(T)(19) 1.612000e+14 0.000 3.320 ! Library reaction: Unclassified CH+H2=CH2+H 1.107000e+08 1.790 1.670
H2O(9) + CH(18) ⇔ H(5) + CH2O(21)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
48. FFCM1(-) 49. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.7+6.6
Arrhenius(A=(3.43e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.884,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.9+6.8
Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -58.57
S298 (cal/mol*K) = -9.15
G298 (kcal/mol) = -55.85 		H298 (kcal/mol) = -58.82
S298 (cal/mol*K) = -9.17
G298 (kcal/mol) = -56.08
! Library reaction: FFCM1(-) ! Flux pairs: CH(18), CH2O(21); H2O(9), H(5); H2O(9)+CH(18)=H(5)+CH2O(21) 3.430000e+12 0.000 -0.884 ! Library reaction: Unclassified CH+H2O=CH2O+H 5.710000e+12 0.000 -0.755
O2(4) + CH(18) ⇔ O(6) + HCO(16)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
49. FFCM1(-) 50. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.3+6.6+6.9
Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -72.58
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -72.38 		H298 (kcal/mol) = -73.17
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = -72.98
! Library reaction: FFCM1(-) ! Flux pairs: CH(18), HCO(16); O2(4), O(6); O2(4)+CH(18)=O(6)+HCO(16) 1.840000e+08 1.430 1.200 ! Library reaction: Unclassified CH+O2=HCO+O 3.300000e+13 0.000 0.000
CO(14) + CH(18) ⇔ HCCO(22)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
53. FFCM1(-) 51. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.8+5.9+5.4+4.9
log10(k(10 bar)/[mole,m,s]) +7.3+6.7+6.2+5.9
Troe(arrheniusHigh=Arrhenius(A=(1.02e+15,'cm^3/(mol*s)'), n=-0.4, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.26e+24,'cm^6/(mol^2*s)'), n=-2.5, Ea=(0,'kcal/mol'), T0=(1,'K')), alpha=0.4, T3=(30,'K'), T1=(90000,'K'), T2=(90000,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.6+5.7+5.0+4.5
log10(k(10 bar)/[mole,m,s]) +7.2+6.5+5.8+5.4
Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -73.59
S298 (cal/mol*K) = -31.97
G298 (kcal/mol) = -64.06 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: CO(14), HCCO(22); CH(18), HCCO(22); CO(14)+CH(18)(+M)=HCCO(22)(+M) 1.020e+15 -0.400 0.000 Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 3.260e+24 -2.500 0.000 / TROE/ 4.000e-01 30 9e+04 9e+04 / ! Library reaction: Unclassified CH+CO(+M)=HCCO(+M) 5.000e+13 0.000 0.000 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 2.690e+28 -3.740 1.936 / TROE/ 5.757e-01 237 1.65e+03 5.07e+03 /
CO2(15) + CH(18) ⇔ CO(14) + HCO(16)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
54. FFCM1(-) 52. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.7+6.9
Arrhenius(A=(6.38e+07,'cm^3/(mol*s)'), n=1.51, Ea=(-0.715,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.4+6.5
Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(690,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -64.35
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = -66.14 		H298 (kcal/mol) = -65.09
S298 (cal/mol*K) = 6.02
G298 (kcal/mol) = -66.89
! Library reaction: FFCM1(-) ! Flux pairs: CO2(15), HCO(16); CH(18), CO(14); CO2(15)+CH(18)=CO(14)+HCO(16) 6.380000e+07 1.510 -0.715 ! Library reaction: Unclassified CH+CO2=CO+HCO 3.400000e+12 0.000 0.690
H(5) + CH2(T)(19) ⇔ CH3(20)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
55. FFCM1(-) 54. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+6.2+5.7+5.2
log10(k(10 bar)/[mole,m,s]) +7.3+7.0+6.6+6.1
Troe(arrheniusHigh=Arrhenius(A=(2.13e+13,'cm^3/(mol*s)'), n=0.32, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.39e+34,'cm^6/(mol^2*s)'), n=-5.04, Ea=(7.4,'kcal/mol'), T0=(1,'K')), alpha=0.405, T3=(258,'K'), T1=(2810,'K'), T2=(9910,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.5+6.7+6.0+5.6
log10(k(10 bar)/[mole,m,s]) +7.9+7.3+6.8+6.4
Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -110.50
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = -102.27 		H298 (kcal/mol) = -110.76
S298 (cal/mol*K) = -27.51
G298 (kcal/mol) = -102.56
! Library reaction: FFCM1(-) ! Flux pairs: H(5), CH3(20); CH2(T)(19), CH3(20); H(5)+CH2(T)(19)(+M)=CH3(20)(+M) 2.130e+13 0.320 0.000 Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 1.390e+34 -5.040 7.400 / TROE/ 4.050e-01 258 2.81e+03 9.91e+03 / ! Library reaction: Unclassified CH2+H(+M)=CH3(+M) 2.500e+16 -0.800 0.000 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 3.200e+27 -3.140 1.230 / TROE/ 6.800e-01 78 2e+03 5.59e+03 /
OH(7) + CH2(T)(19) ⇔ H(5) + CH2O(21)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
57. FFCM1(-) 56. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(2.899e+13,'cm^3/(mol*s)'), n=0.12, Ea=(-0.162,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.48
S298 (cal/mol*K) = -11.01
G298 (kcal/mol) = -73.20 		H298 (kcal/mol) = -76.59
S298 (cal/mol*K) = -10.67
G298 (kcal/mol) = -73.41
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), CH2O(21); OH(7), H(5); OH(7)+CH2(T)(19)=H(5)+CH2O(21) 2.899000e+13 0.120 -0.162 ! Library reaction: Unclassified CH2+OH=CH2O+H 2.000000e+13 0.000 0.000
OH(7) + CH2(T)(19) ⇔ H2O(9) + CH(18)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
58. FFCM1(-) 57. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.4+5.9
Arrhenius(A=(863000,'cm^3/(mol*s)'), n=2.02, Ea=(6.776,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.4+7.0+7.3
Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.90
S298 (cal/mol*K) = -1.87
G298 (kcal/mol) = -17.35 		H298 (kcal/mol) = -17.77
S298 (cal/mol*K) = -1.50
G298 (kcal/mol) = -17.33
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), CH(18); OH(7), H2O(9); OH(7)+CH2(T)(19)=H2O(9)+CH(18) 8.630000e+05 2.020 6.776 ! Library reaction: Unclassified CH2+OH=CH+H2O 1.130000e+07 2.000 3.000
HO2(12) + CH2(T)(19) ⇔ OH(7) + CH2O(21)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
59. FFCM1(-) 61. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -113.59
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -112.06 		H298 (kcal/mol) = -113.75
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -112.25
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), CH2O(21); HO2(12), OH(7); HO2(12)+CH2(T)(19)=OH(7)+CH2O(21) 2.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH2+HO2=CH2O+OH 2.000000e+13 0.000 0.000
H2(8) + CH2(T)(19) ⇔ H(5) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
60. FFCM1(-) 58. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.5+5.4+5.9
Arrhenius(A=(1.265e+06,'cm^3/(mol*s)'), n=2, Ea=(7.23,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.0+5.5
Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.29
S298 (cal/mol*K) = -4.01
G298 (kcal/mol) = -5.10 		H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -3.91
G298 (kcal/mol) = -5.39
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), CH3(20); H2(8), H(5); H2(8)+CH2(T)(19)=H(5)+CH3(20) 1.265000e+06 2.000 7.230 ! Library reaction: Unclassified CH2+H2=CH3+H 5.000000e+05 2.000 7.230
O2(4) + CH2(T)(19) ⇔ H(5) + H(5) + CO2(15)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
62. FFCM1(-) 60. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.2
Arrhenius(A=(1.844e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.2+6.3
Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.48
S298 (cal/mol*K) = 10.17
G298 (kcal/mol) = -86.51 		H298 (kcal/mol) = -83.62
S298 (cal/mol*K) = 10.43
G298 (kcal/mol) = -86.72
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), CO2(15); O2(4), H(5); O2(4), H(5); O2(4)+CH2(T)(19)=H(5)+H(5)+CO2(15) 1.844000e+12 0.000 1.000 ! Library reaction: Unclassified CH2+O2=CO2+H+H 2.640000e+12 0.000 1.500
CH(18) + CH2(T)(19) ⇔ H(5) + C2H2(24)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
67. FFCM1(-) 64. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -129.13
S298 (cal/mol*K) = -15.13
G298 (kcal/mol) = -124.62 		H298 (kcal/mol) = -129.89
S298 (cal/mol*K) = -14.78
G298 (kcal/mol) = -125.49
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), C2H2(24); CH(18), H(5); CH(18)+CH2(T)(19)=H(5)+C2H2(24) 4.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH+CH2=C2H2+H 4.000000e+13 0.000 0.000
N2 + CH2(S)(26) ⇔ N2 + CH2(T)(19)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
70. FFCM1(-) 66. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.0+7.0+7.0
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0.471,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.0+7.1+7.1
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(26), CH2(T)(19); N2, N2; N2+CH2(S)(26)=N2+CH2(T)(19) 1.200000e+13 0.000 0.471 ! Library reaction: Unclassified CH2*+N2=CH2+N2 1.500000e+13 0.000 0.600
Ar(10) + CH2(S)(26) ⇔ Ar(10) + CH2(T)(19)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
71. FFCM1(-) 67. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+6.9+6.9
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0.6,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+6.9+6.9
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(26), CH2(T)(19); Ar(10), Ar(10); Ar(10)+CH2(S)(26)=Ar(10)+CH2(T)(19) 9.000000e+12 0.000 0.600 ! Library reaction: Unclassified AR+CH2*=AR+CH2 9.000000e+12 0.000 0.600
H(5) + CH2(S)(26) ⇔ H2(8) + CH(18)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
73. FFCM1(-) 68. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.33
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = -13.00 		H298 (kcal/mol) = -12.08
S298 (cal/mol*K) = 2.34
G298 (kcal/mol) = -12.78
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(26), CH(18); H(5), H2(8); H(5)+CH2(S)(26)=H2(8)+CH(18) 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH2*+H=CH+H2 3.000000e+13 0.000 0.000
OH(7) + CH2(S)(26) ⇔ H(5) + CH2O(21)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
75. FFCM1(-) 71. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -85.46
S298 (cal/mol*K) = -9.58
G298 (kcal/mol) = -82.61 		H298 (kcal/mol) = -85.57
S298 (cal/mol*K) = -9.43
G298 (kcal/mol) = -82.76
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(26), CH2O(21); OH(7), H(5); OH(7)+CH2(S)(26)=H(5)+CH2O(21) 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH2*+OH=CH2O+H 3.000000e+13 0.000 0.000
H2(8) + CH2(S)(26) ⇔ H(5) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
76. FFCM1(-) 72. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.291e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = -2.58
G298 (kcal/mol) = -14.51 		H298 (kcal/mol) = -15.53
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = -14.74
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(26), CH3(20); H2(8), H(5); H2(8)+CH2(S)(26)=H(5)+CH3(20) 8.291000e+13 0.000 0.000 ! Library reaction: Unclassified CH2*+H2=CH3+H 7.000000e+13 0.000 0.000
H2O(9) + CH2(S)(26) ⇔ CH3OH(27)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
78. FFCM1(-) 75. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+6.9+6.3+5.6
log10(k(10 bar)/[mole,m,s]) +7.4+7.0+6.8+6.4
Troe(arrheniusHigh=Arrhenius(A=(2.94e+12,'cm^3/(mol*s)'), n=0.053, Ea=(-1.897,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.68e+41,'cm^6/(mol^2*s)'), n=-7.192, Ea=(5.777,'kcal/mol'), T0=(1,'K')), alpha=0.992, T3=(943,'K'), T1=(47300,'K'), T2=(47100,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.0+6.4+5.7+5.2
log10(k(10 bar)/[mole,m,s]) +7.2+6.8+6.3+5.8
Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2383,'K'), T2=(7265,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -92.98
S298 (cal/mol*K) = -33.10
G298 (kcal/mol) = -83.12 		H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -83.13
! Library reaction: FFCM1(-) ! Flux pairs: H2O(9), CH3OH(27); CH2(S)(26), CH3OH(27); H2O(9)+CH2(S)(26)(+M)=CH3OH(27)(+M) 2.940e+12 0.053 -1.897 H2O(9)/6.00/ CH4(3)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 1.680e+41 -7.192 5.777 / TROE/ 9.920e-01 943 4.73e+04 4.71e+04 / ! Library reaction: Unclassified CH2*+H2O(+M)=CH3OH(+M) 2.000e+13 0.000 0.000 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 2.700e+38 -6.300 3.100 / TROE/ 1.507e-01 134 2.38e+03 7.26e+03 /
H2O(9) + CH2(S)(26) ⇔ H2O(9) + CH2(T)(19)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
79. FFCM1(-) 76. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(1.51e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.431,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41 		H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -9.35
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(26), CH2(T)(19); H2O(9), H2O(9); H2O(9)+CH2(S)(26)=H2O(9)+CH2(T)(19) 1.510000e+13 0.000 -0.431 ! Library reaction: Unclassified CH2*+H2O=CH2+H2O 3.000000e+13 0.000 0.000
CO(14) + CH2(S)(26) ⇔ CO(14) + CH2(T)(19)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
82. FFCM1(-) 77. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41 		H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -9.35
! Library reaction: FFCM1(-) ! Flux pairs: CO(14), CO(14); CH2(S)(26), CH2(T)(19); CO(14)+CH2(S)(26)=CO(14)+CH2(T)(19) 9.000000e+12 0.000 0.000 ! Library reaction: Unclassified CH2*+CO=CH2+CO 9.000000e+12 0.000 0.000
CO2(15) + CH2(S)(26) ⇔ CO2(15) + CH2(T)(19)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
83. FFCM1(-) 78. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41 		H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -9.35
! Library reaction: FFCM1(-) ! Flux pairs: CO2(15), CO2(15); CH2(S)(26), CH2(T)(19); CO2(15)+CH2(S)(26)=CO2(15)+CH2(T)(19) 1.330000e+13 0.000 0.000 ! Library reaction: Unclassified CH2*+CO2=CH2+CO2 7.000000e+12 0.000 0.000
CO2(15) + CH2(S)(26) ⇔ CO(14) + CH2O(21)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
84. FFCM1(-) 79. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.90
S298 (cal/mol*K) = 3.11
G298 (kcal/mol) = -61.82 		H298 (kcal/mol) = -61.06
S298 (cal/mol*K) = 3.21
G298 (kcal/mol) = -62.02
! Library reaction: FFCM1(-) ! Flux pairs: CO2(15), CH2O(21); CH2(S)(26), CO(14); CO2(15)+CH2(S)(26)=CO(14)+CH2O(21) 6.620000e+12 0.000 0.000 ! Library reaction: Unclassified CH2*+CO2=CH2O+CO 1.400000e+13 0.000 0.000
H(5) + HCO(16) ⇔ CH2O(21)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
85. FFCM1(-) 53. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.3+5.7+5.0+4.4
log10(k(10 bar)/[mole,m,s]) +7.3+6.7+6.0+5.4
Troe(arrheniusHigh=Arrhenius(A=(1.913e+14,'cm^3/(mol*s)'), n=-0.033, Ea=(-0.142,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.19e+34,'cm^6/(mol^2*s)'), n=-5.533, Ea=(6.128,'kcal/mol'), T0=(1,'K')), alpha=0.782, T3=(271,'K'), T1=(2760,'K'), T2=(6570,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.79, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.84, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.9+5.1+4.6+4.2
log10(k(10 bar)/[mole,m,s]) +6.7+6.1+5.6+5.2
Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -28.77
G298 (kcal/mol) = -79.85 		H298 (kcal/mol) = -88.09
S298 (cal/mol*K) = -28.75
G298 (kcal/mol) = -79.52
! Library reaction: FFCM1(-) ! Flux pairs: H(5), CH2O(21); HCO(16), CH2O(21); H(5)+HCO(16)(+M)=CH2O(21)(+M) 1.913e+14 -0.033 -0.142 Ar(10)/0.79/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.84/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 4.190e+34 -5.533 6.128 / TROE/ 7.820e-01 271 2.76e+03 6.57e+03 / ! Library reaction: Unclassified H+HCO(+M)=CH2O(+M) 1.090e+12 0.480 -0.260 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 1.350e+24 -2.570 1.425 / TROE/ 7.824e-01 271 2.76e+03 6.57e+03 /
CH2O(21) ⇔ H2(8) + CO(14)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
86. FFCM1(-) 42. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.5-5.2+0.3+2.8
log10(k(10 bar)/[mole,m,s]) -22.5-4.2+1.3+3.7
Troe(arrheniusHigh=Arrhenius(A=(3.7e+13,'s^-1'), n=0, Ea=(71.976,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+38,'cm^3/(mol*s)'), n=-6.1, Ea=(94,'kcal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.5-12.2-6.8-4.3
log10(k(10 bar)/[mole,m,s]) -29.2-11.7-6.1-3.5
Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -0.16
S298 (cal/mol*K) = 26.21
G298 (kcal/mol) = -7.97 		H298 (kcal/mol) = 0.47
S298 (cal/mol*K) = -26.19
G298 (kcal/mol) = 8.27
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(21), H2(8); CH2O(21), CO(14); CH2O(21)(+M)=H2(8)+CO(14)(+M) 3.700e+13 0.000 71.976 Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 4.400e+38 -6.100 94.000 / TROE/ 9.320e-01 197 1.54e+03 1.03e+04 / ! Library reaction: Unclassified CO+H2(+M)=CH2O(+M) 4.300e+07 1.500 79.600 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 5.070e+27 -3.420 84.350 / TROE/ 9.320e-01 197 1.54e+03 1.03e+04 /
H(5) + CH2O(21) ⇔ H2(8) + HCO(16)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
87. FFCM1(-) 82. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.0+7.5+7.8
Arrhenius(A=(7.149e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2.742,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.8+7.2+7.5
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=1.05, Ea=(3275,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.78
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = -17.32 		H298 (kcal/mol) = -16.11
S298 (cal/mol*K) = 5.15
G298 (kcal/mol) = -17.65
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(21), HCO(16); H(5), H2(8); H(5)+CH2O(21)=H2(8)+HCO(16) 7.149000e+07 1.900 2.742 ! Library reaction: Unclassified CH2O+H=H2+HCO 2.300000e+10 1.050 3.275
O(6) + CH2O(21) ⇔ OH(7) + HCO(16)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
88. FFCM1(-) 83. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.7+7.0+7.2
Arrhenius(A=(4.244e+11,'cm^3/(mol*s)'), n=0.57, Ea=(2.762,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.8+7.1+7.2
Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.38
S298 (cal/mol*K) = 6.82
G298 (kcal/mol) = -16.41 		H298 (kcal/mol) = -14.59
S298 (cal/mol*K) = 6.74
G298 (kcal/mol) = -16.60
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(21), HCO(16); O(6), OH(7); O(6)+CH2O(21)=OH(7)+HCO(16) 4.244000e+11 0.570 2.762 ! Library reaction: Unclassified CH2O+O=HCO+OH 3.900000e+13 0.000 3.540
OH(7) + CH2O(21) ⇔ H2O(9) + HCO(16)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
89. FFCM1(-) 84. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.3+7.4
Arrhenius(A=(8.338e+07,'cm^3/(mol*s)'), n=1.63, Ea=(-1.055,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.6+7.8
Arrhenius(A=(6.86e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -30.33
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -31.07 		H298 (kcal/mol) = -30.78
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -31.54
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(21), HCO(16); OH(7), H2O(9); OH(7)+CH2O(21)=H2O(9)+HCO(16) 8.338000e+07 1.630 -1.055 ! Library reaction: Unclassified CH2O+OH=H2O+HCO 6.860000e+09 1.180 -0.447
O2(4) + CH2O(21) ⇔ HO2(12) + HCO(16)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
90. FFCM1(-) 85. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7-1.0+2.1+3.8
Arrhenius(A=(329700,'cm^3/(mol*s)'), n=2.5, Ea=(36.46,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.5-0.7+2.2+3.6
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 39.06
S298 (cal/mol*K) = 6.94
G298 (kcal/mol) = 36.99 		H298 (kcal/mol) = 38.99
S298 (cal/mol*K) = 7.06
G298 (kcal/mol) = 36.89
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(21), HCO(16); O2(4), HO2(12); O2(4)+CH2O(21)=HO2(12)+HCO(16) 3.297000e+05 2.500 36.460 ! Library reaction: Unclassified CH2O+O2=HCO+HO2 1.000000e+14 0.000 40.000
HO2(12) + CH2O(21) ⇔ H2O2(13) + HCO(16)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
91. FFCM1(-) 86. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.1+5.3+6.0
Arrhenius(A=(71110,'cm^3/(mol*s)'), n=2.5, Ea=(10.21,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41100,'cm^3/(mol*s)'), n=2.5, Ea=(10205,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 1.50
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = 0.74 		H298 (kcal/mol) = 0.51
S298 (cal/mol*K) = 2.63
G298 (kcal/mol) = -0.27
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(21), HCO(16); HO2(12), H2O2(13); HO2(12)+CH2O(21)=H2O2(13)+HCO(16) 7.111000e+04 2.500 10.210 ! Library reaction: Unclassified CH2O+HO2=H2O2+HCO 4.110000e+04 2.500 10.205
CH(18) + CH2O(21) ⇔ H(5) + CH2CO(29)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
92. FFCM1(-) 87. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.1+8.1+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.517,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.1+8.1+8.0
Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.73
S298 (cal/mol*K) = -10.75
G298 (kcal/mol) = -72.53 		H298 (kcal/mol) = -76.56
S298 (cal/mol*K) = -10.80
G298 (kcal/mol) = -73.35
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(21), CH2CO(29); CH(18), H(5); CH(18)+CH2O(21)=H(5)+CH2CO(29) 9.640000e+13 0.000 -0.517 ! Library reaction: Unclassified CH+CH2O=CH2CO+H 9.460000e+13 0.000 -0.515
H(5) + CH3(20) ⇔ CH4(3)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
97. FFCM1(-) 88. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.9+7.2+6.7+6.3
log10(k(10 bar)/[mole,m,s]) +8.1+7.7+7.4+7.0
Troe(arrheniusHigh=Arrhenius(A=(1.801e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.93e+24,'cm^6/(mol^2*s)'), n=-2.17, Ea=(0,'kcal/mol'), T0=(1,'K')), alpha=0.124, T3=(1800,'K'), T1=(33.1,'K'), T2=(90000,'K'), efficiencies={Molecule(smiles="O"): 3.42, Molecule(smiles="[He]"): 0.42, Molecule(smiles="[Ar]"): 0.36, Molecule(smiles="[C-]#[O+]"): 0.89, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 0.59, Molecule(smiles="[O][O]"): 0.59})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+6.7+6.0+5.5
log10(k(10 bar)/[mole,m,s]) +7.6+7.2+6.7+6.3
Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -105.08
S298 (cal/mol*K) = -29.38
G298 (kcal/mol) = -96.32 		H298 (kcal/mol) = -105.04
S298 (cal/mol*K) = -29.24
G298 (kcal/mol) = -96.33
! Library reaction: FFCM1(-) ! Flux pairs: H(5), CH4(3); CH3(20), CH4(3); H(5)+CH3(20)(+M)=CH4(3)(+M) 1.801e+14 0.000 0.000 Ar(10)/0.36/ N2/0.59/ H2O(9)/3.42/ CH4(3)/2.00/ O2(4)/0.59/ He(11)/0.42/ CO(14)/0.89/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 7.930e+24 -2.170 0.000 / TROE/ 1.240e-01 1.8e+03 33.1 9e+04 / ! Library reaction: Unclassified CH3+H(+M)=CH4(+M) 3.175e+15 -0.630 0.383 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 6.193e+32 -4.760 2.440 / TROE/ 7.830e-01 74 2.94e+03 6.96e+03 /
O(6) + CH3(20) ⇔ H(5) + CH2O(21)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
98. FFCM1(-) 89. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.722e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.79
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -67.19 		H298 (kcal/mol) = -68.51
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -66.97
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), CH2O(21); O(6), H(5); O(6)+CH3(20)=H(5)+CH2O(21) 5.722000e+13 0.000 0.000 ! Library reaction: Unclassified CH3+O=CH2O+H 8.430000e+13 0.000 0.000
OH(7) + CH3(20) ⇔ CH3OH(27)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
100. FFCM1(-) 90. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+6.2+5.6+5.1
log10(k(10 bar)/[mole,m,s]) +7.5+6.8+6.2+5.9
Troe(arrheniusHigh=Arrhenius(A=(6.21e+13,'cm^3/(mol*s)'), n=-0.018, Ea=(-0.033,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.24e+36,'cm^6/(mol^2*s)'), n=-6, Ea=(3.226,'kcal/mol'), T0=(1,'K')), alpha=0.1855, T3=(156,'K'), T1=(1680,'K'), T2=(4530,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.5+6.8+6.2+5.6
log10(k(10 bar)/[mole,m,s]) +7.7+7.3+6.8+6.3
Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5398,'K'), T2=(8370,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -92.27
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -82.37 		H298 (kcal/mol) = -92.11
S298 (cal/mol*K) = -32.96
G298 (kcal/mol) = -82.29
! Library reaction: FFCM1(-) ! Flux pairs: OH(7), CH3OH(27); CH3(20), CH3OH(27); OH(7)+CH3(20)(+M)=CH3OH(27)(+M) 6.210e+13 -0.018 -0.033 H2O(9)/6.00/ CH4(3)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 7.240e+36 -6.000 3.226 / TROE/ 1.855e-01 156 1.68e+03 4.53e+03 / ! Library reaction: Unclassified CH3+OH(+M)=CH3OH(+M) 6.300e+13 0.000 0.000 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 2.700e+38 -6.300 3.100 / TROE/ 2.105e-01 83.5 5.4e+03 8.37e+03 /
OH(7) + CH3(20) ⇔ H2O(9) + CH2(T)(19)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
101. FFCM1(-) 91. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.5+6.2+6.7
Arrhenius(A=(44640,'cm^3/(mol*s)'), n=2.57, Ea=(3.998,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.4+6.0+6.4
Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.26
S298 (cal/mol*K) = 1.33
G298 (kcal/mol) = -8.66 		H298 (kcal/mol) = -8.11
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = -8.50
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), CH2(T)(19); OH(7), H2O(9); OH(7)+CH3(20)=H2O(9)+CH2(T)(19) 4.464000e+04 2.570 3.998 ! Library reaction: Unclassified CH3+OH=CH2+H2O 5.600000e+07 1.600 5.420
OH(7) + CH3(20) ⇔ H2O(9) + CH2(S)(26)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
102. FFCM1(-) 92. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.9+6.8
Arrhenius(A=(7.81e+15,'cm^3/(mol*s)'), n=-0.91, Ea=(0.546,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.72
S298 (cal/mol*K) = -0.11
G298 (kcal/mol) = 0.75 		H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = 0.08
G298 (kcal/mol) = 0.84
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), CH2(S)(26); OH(7), H2O(9); OH(7)+CH3(20)=H2O(9)+CH2(S)(26) 7.810000e+15 -0.910 0.546 ! Library reaction: Unclassified CH3+OH=CH2*+H2O 1.250000e+14 0.000 0.000
HO2(12) + CH3(20) ⇔ O2(4) + CH4(3)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
104. FFCM1(-) 95. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.6+6.8
Arrhenius(A=(126900,'cm^3/(mol*s)'), n=2.228, Ea=(-3.022,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.71
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -53.46 		H298 (kcal/mol) = -55.94
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -53.69
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), CH4(3); HO2(12), O2(4); HO2(12)+CH3(20)=O2(4)+CH4(3) 1.269000e+05 2.228 -3.022 ! Library reaction: Unclassified CH3+HO2=CH4+O2 1.000000e+12 0.000 0.000
HO2(12) + CH3(20) ⇔ OH(7) + CH3O(28)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
105. FFCM1(-) 96. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(8.821e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.59,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -24.15
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = -23.36 		H298 (kcal/mol) = -24.12
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -23.75
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), CH3O(28); HO2(12), OH(7); HO2(12)+CH3(20)=OH(7)+CH3O(28) 8.821000e+12 0.000 -0.590 ! Library reaction: Unclassified CH3+HO2=CH3O+OH 2.411000e+13 0.000 0.000
O2(4) + CH3(20) ⇔ O(6) + CH3O(28)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
106. FFCM1(-) 93. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+0.7+2.8+3.8
Arrhenius(A=(8.104e+12,'cm^3/(mol*s)'), n=0, Ea=(28.297,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+1.2+3.3+4.3
Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 29.29
S298 (cal/mol*K) = -2.55
G298 (kcal/mol) = 30.05 		H298 (kcal/mol) = 29.46
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = 29.74
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), CH3O(28); O2(4), O(6); O2(4)+CH3(20)=O(6)+CH3O(28) 8.104000e+12 0.000 28.297 ! Library reaction: Unclassified CH3+O2=CH3O+O 3.083000e+13 0.000 28.800
O2(4) + CH3(20) ⇔ OH(7) + CH2O(21)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
107. FFCM1(-) 94. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.4+3.7+4.4
Arrhenius(A=(99.77,'cm^3/(mol*s)'), n=2.86, Ea=(9.768,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+2.6+3.3+3.6
Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -52.65 		H298 (kcal/mol) = -52.09
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = -52.32
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), CH2O(21); O2(4), OH(7); O2(4)+CH3(20)=OH(7)+CH2O(21) 9.977000e+01 2.860 9.768 ! Library reaction: Unclassified CH3+O2=CH2O+OH 3.600000e+10 0.000 8.940
CH(18) + CH3(20) ⇔ H(5) + C2H3(30)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
109. FFCM1(-) 99. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.062e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.22
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = -52.17 		H298 (kcal/mol) = -54.13
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -52.11
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), C2H3(30); CH(18), H(5); CH(18)+CH3(20)=H(5)+C2H3(30) 3.062000e+13 0.000 0.000 ! Library reaction: Unclassified CH+CH3=C2H3+H 3.000000e+13 0.000 0.000
CH2(T)(19) + CH3(20) ⇔ H(5) + C2H4(31)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
110. FFCM1(-) 102. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.824e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -64.14
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = -60.15 		H298 (kcal/mol) = -64.23
S298 (cal/mol*K) = -13.00
G298 (kcal/mol) = -60.36
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), C2H4(31); CH2(T)(19), H(5); CH2(T)(19)+CH3(20)=H(5)+C2H4(31) 9.824000e+13 0.000 0.000 ! Library reaction: Unclassified CH2+CH3=C2H4+H 4.000000e+13 0.000 0.000
CH2(S)(26) + CH3(20) ⇔ H(5) + C2H4(31)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
111. FFCM1(-) 103. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.497,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -73.12
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -69.56 		H298 (kcal/mol) = -73.21
S298 (cal/mol*K) = -11.76
G298 (kcal/mol) = -69.70
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), C2H4(31); CH2(S)(26), H(5); CH2(S)(26)+CH3(20)=H(5)+C2H4(31) 1.400000e+13 0.000 -0.497 ! Library reaction: Unclassified CH2*+CH3=C2H4+H 1.200000e+13 0.000 -0.570
CH3(20) + CH3(20) ⇔ C2H6(32)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
112. FFCM1(-) 104. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.3+7.0+6.2+5.6
log10(k(10 bar)/[mole,m,s]) +7.4+7.1+6.7+6.1
Troe(arrheniusHigh=Arrhenius(A=(1.844e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(0.62,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.77e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6.22,'kcal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1040,'K'), T2=(4970,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.69, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 1.99, Molecule(smiles="[O][O]"): 1.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.3+6.6+5.9
log10(k(10 bar)/[mole,m,s]) +7.7+7.5+7.0+6.5
Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(620,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6220,'cal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1038,'K'), T2=(4970,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -90.35
S298 (cal/mol*K) = -38.14
G298 (kcal/mol) = -78.99 		H298 (kcal/mol) = -90.26
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -78.95
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), C2H6(32); CH3(20), C2H6(32); CH3(20)+CH3(20)(+M)=C2H6(32)(+M) 1.844e+16 -0.970 0.620 Ar(10)/0.69/ H2O(9)/6.00/ CH4(3)/1.99/ O2(4)/1.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 1.770e+50 -9.670 6.220 / TROE/ 5.325e-01 151 1.04e+03 4.97e+03 / ! Library reaction: Unclassified CH3+CH3(+M)=C2H6(+M) 4.240e+16 -0.970 0.620 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 3.540e+50 -9.670 6.220 / TROE/ 5.325e-01 151 1.04e+03 4.97e+03 /
CH3(20) + CH3(20) ⇔ H(5) + C2H5(33)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
113. FFCM1(-) 105. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.9+5.7+6.1
Arrhenius(A=(7.621e+12,'cm^3/(mol*s)'), n=0.1, Ea=(10.6,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+5.1+5.9+6.3
Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 10.71
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = 12.60 		H298 (kcal/mol) = 10.24
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = 12.11
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), C2H5(33); CH3(20), H(5); CH3(20)+CH3(20)=H(5)+C2H5(33) 7.621000e+12 0.100 10.600 ! Library reaction: Unclassified CH3+CH3=C2H5+H 1.408000e+13 0.100 10.600
HCO(16) + CH3(20) ⇔ CO(14) + CH4(3)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
114. FFCM1(-) 100. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5.3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.48e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.47
S298 (cal/mol*K) = -8.34
G298 (kcal/mol) = -86.98 		H298 (kcal/mol) = -89.39
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -86.95
! Library reaction: FFCM1(-) ! Flux pairs: HCO(16), CO(14); CH3(20), CH4(3); HCO(16)+CH3(20)=CO(14)+CH4(3) 5.300000e+12 0.000 0.000 ! Library reaction: Unclassified CH3+HCO=CH4+CO 8.480000e+12 0.000 0.000
CH2O(21) + CH3(20) ⇔ HCO(16) + CH4(3)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
115. FFCM1(-) 101. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.6+5.6+6.1
Arrhenius(A=(32.13,'cm^3/(mol*s)'), n=3.36, Ea=(4.31,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.7+5.6+6.2
Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.65
S298 (cal/mol*K) = -0.61
G298 (kcal/mol) = -16.47 		H298 (kcal/mol) = -16.95
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -16.80
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(21), HCO(16); CH3(20), CH4(3); CH2O(21)+CH3(20)=HCO(16)+CH4(3) 3.213000e+01 3.360 4.310 ! Library reaction: Unclassified CH2O+CH3=CH4+HCO 3.320000e+03 2.810 5.860
CH3O(28) ⇔ H(5) + CH2O(21)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
116. FFCM1(-) 81. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.8+6.0+7.2+7.7
log10(k(10 bar)/[mole,m,s]) +2.3+6.8+8.1+8.7
Troe(arrheniusHigh=Arrhenius(A=(1.13e+10,'s^-1'), n=1.21, Ea=(24.075,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.02e+16,'cm^3/(mol*s)'), n=-0.547, Ea=(18.024,'kcal/mol'), T0=(1,'K')), alpha=0.341, T3=(28,'K'), T1=(1000,'K'), T2=(2340,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.67, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[Ar]"): 0.85, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.2+3.7+3.1+2.6
log10(k(10 bar)/[mole,m,s]) +5.0+4.7+4.1+3.6
Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 21.06
S298 (cal/mol*K) = 25.16
G298 (kcal/mol) = 13.56 		H298 (kcal/mol) = -21.13
S298 (cal/mol*K) = -23.71
G298 (kcal/mol) = -14.07
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(28), H(5); CH3O(28), CH2O(21); CH3O(28)(+M)=H(5)+CH2O(21)(+M) 1.130e+10 1.210 24.075 Ar(10)/0.85/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.67/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ CH3OH(27)/3.00/ LOW/ 6.020e+16 -0.547 18.024 / TROE/ 3.410e-01 28 1e+03 2.34e+03 / ! Library reaction: Unclassified CH2O+H(+M)=CH3O(+M) 5.400e+11 0.454 2.600 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 2.200e+30 -4.800 5.560 / TROE/ 7.580e-01 94 1.56e+03 4.2e+03 /
H(5) + CH3O(28) ⇔ CH3OH(27)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
117. FFCM1(-) 108. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+5.8+5.0+4.2
log10(k(10 bar)/[mole,m,s]) +7.0+6.7+5.9+5.2
Troe(arrheniusHigh=Arrhenius(A=(2.44e+11,'cm^3/(mol*s)'), n=0.76, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+40,'cm^6/(mol^2*s)'), n=-7.38, Ea=(9.177,'kcal/mol'), T0=(1,'K')), alpha=0.684, T3=(37000,'K'), T1=(41500,'K'), T2=(3980,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.1+5.3+4.6+4.1
log10(k(10 bar)/[mole,m,s]) +7.0+6.3+5.6+5.1
Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3025,'cal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2838,'K'), T2=(45569,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -105.23
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = -97.88 		H298 (kcal/mol) = -105.15
S298 (cal/mol*K) = -26.09
G298 (kcal/mol) = -97.37
! Library reaction: FFCM1(-) ! Flux pairs: H(5), CH3OH(27); CH3O(28), CH3OH(27); H(5)+CH3O(28)(+M)=CH3OH(27)(+M) 2.440e+11 0.760 0.000 H2O(9)/6.00/ CH4(3)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 6.700e+40 -7.380 9.177 / TROE/ 6.840e-01 3.7e+04 4.15e+04 3.98e+03 / ! Library reaction: Unclassified CH3O+H(+M)=CH3OH(+M) 5.000e+13 0.000 0.000 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 8.600e+28 -4.000 3.025 / TROE/ 8.902e-01 144 2.84e+03 4.56e+04 /
H(5) + CH3O(28) ⇔ H(5) + CH2OH(34)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
118. FFCM1(-) 109. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.7+7.0+7.2
Arrhenius(A=(1.29e+07,'cm^3/(mol*s)'), n=1.82, Ea=(-0.703,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.3+5.6+5.8
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.47
S298 (cal/mol*K) = 3.77
G298 (kcal/mol) = -9.60 		H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -9.79
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(28), CH2OH(34); H(5), H(5); H(5)+CH3O(28)=H(5)+CH2OH(34) 1.290000e+07 1.820 -0.703 ! Library reaction: Unclassified CH3O+H=CH2OH+H 3.400000e+06 1.600 0.000
H(5) + CH3O(28) ⇔ H2(8) + CH2O(21)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
119. FFCM1(-) 110. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(3.79e+13,'cm^3/(mol*s)'), n=0, Ea=(0.596,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.15
S298 (cal/mol*K) = 1.55
G298 (kcal/mol) = -83.61 		H298 (kcal/mol) = -83.07
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -83.10
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(28), CH2O(21); H(5), H2(8); H(5)+CH3O(28)=H2(8)+CH2O(21) 3.790000e+13 0.000 0.596 ! Library reaction: Unclassified CH3O+H=CH2O+H2 2.000000e+13 0.000 0.000
H(5) + CH3O(28) ⇔ OH(7) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
120. FFCM1(-) 111. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.8+7.7
Arrhenius(A=(3.88e+14,'cm^3/(mol*s)'), n=-0.264, Ea=(-0.026,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.96
S298 (cal/mol*K) = 8.55
G298 (kcal/mol) = -15.51 		H298 (kcal/mol) = -13.04
S298 (cal/mol*K) = 6.86
G298 (kcal/mol) = -15.08
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(28), CH3(20); H(5), OH(7); H(5)+CH3O(28)=OH(7)+CH3(20) 3.880000e+14 -0.264 -0.026 ! Library reaction: Unclassified CH3O+H=CH3+OH 3.200000e+13 0.000 0.000
H(5) + CH3O(28) ⇔ H2O(9) + CH2(S)(26)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
121. FFCM1(-) 112. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.5+6.6+6.6
Arrhenius(A=(1.97e+11,'cm^3/(mol*s)'), n=0.414, Ea=(0.243,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.24
S298 (cal/mol*K) = 8.44
G298 (kcal/mol) = -14.76 		H298 (kcal/mol) = -12.17
S298 (cal/mol*K) = 6.94
G298 (kcal/mol) = -14.24
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(28), CH2(S)(26); H(5), H2O(9); H(5)+CH3O(28)=H2O(9)+CH2(S)(26) 1.970000e+11 0.414 0.243 ! Library reaction: Unclassified CH3O+H=CH2*+H2O 1.600000e+13 0.000 0.000
O(6) + CH3O(28) ⇔ OH(7) + CH2O(21)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
122. FFCM1(-) 113. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -81.75
S298 (cal/mol*K) = 3.21
G298 (kcal/mol) = -82.70 		H298 (kcal/mol) = -81.55
S298 (cal/mol*K) = 1.71
G298 (kcal/mol) = -82.06
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(28), CH2O(21); O(6), OH(7); O(6)+CH3O(28)=OH(7)+CH2O(21) 3.780000e+12 0.000 0.000 ! Library reaction: Unclassified CH3O+O=CH2O+OH 1.000000e+13 0.000 0.000
OH(7) + CH3O(28) ⇔ H2O(9) + CH2O(21)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
123. FFCM1(-) 114. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -97.70
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -97.36 		H298 (kcal/mol) = -97.74
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = -97.00
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(28), CH2O(21); OH(7), H2O(9); OH(7)+CH3O(28)=H2O(9)+CH2O(21) 1.810000e+13 0.000 0.000 ! Library reaction: Unclassified CH3O+OH=CH2O+H2O 5.000000e+12 0.000 0.000
O2(4) + CH3O(28) ⇔ HO2(12) + CH2O(21)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
124. FFCM1(-) 115. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.2+4.4+4.5
Arrhenius(A=(6.32e+10,'cm^3/(mol*s)'), n=0, Ea=(2.603,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.2+6.3+7.1
Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.31
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = -29.30 		H298 (kcal/mol) = -27.97
S298 (cal/mol*K) = 2.02
G298 (kcal/mol) = -28.57
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(28), CH2O(21); O2(4), HO2(12); O2(4)+CH3O(28)=HO2(12)+CH2O(21) 6.320000e+10 0.000 2.603 ! Library reaction: Unclassified CH3O+O2=CH2O+HO2 4.280000e-13 7.600 -3.530
CH2OH(34) ⇔ H(5) + CH2O(21)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
127. FFCM1(-) 80. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.6+3.6+5.8+6.7
log10(k(10 bar)/[mole,m,s]) -4.5+4.1+6.4+7.6
Troe(arrheniusHigh=Arrhenius(A=(7.37e+10,'s^-1'), n=0.811, Ea=(39.58,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0.184, Ea=(17.23,'kcal/mol'), T0=(1,'K')), alpha=0.001, T3=(50,'K'), T1=(600,'K'), T2=(2780,'K'), efficiencies={Molecule(smiles="O"): 5.97, Molecule(smiles="[He]"): 0.67, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[Ar]"): 0.85, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+5.0+4.5+4.1
log10(k(10 bar)/[mole,m,s]) +5.2+5.5+5.3+5.0
Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 29.53
S298 (cal/mol*K) = 21.39
G298 (kcal/mol) = 23.16 		H298 (kcal/mol) = -30.21
S298 (cal/mol*K) = -21.34
G298 (kcal/mol) = -23.85
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(34), H(5); CH2OH(34), CH2O(21); CH2OH(34)(+M)=H(5)+CH2O(21)(+M) 7.370e+10 0.811 39.580 Ar(10)/0.85/ H2O(9)/5.97/ CH4(3)/2.00/ He(11)/0.67/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ CH3OH(27)/3.00/ LOW/ 3.010e+13 0.184 17.230 / TROE/ 1.000e-03 50 600 2.78e+03 / ! Library reaction: Unclassified CH2O+H(+M)=CH2OH(+M) 5.400e+11 0.454 3.600 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 1.270e+32 -4.820 6.530 / TROE/ 7.187e-01 103 1.29e+03 4.16e+03 /
H(5) + CH2OH(34) ⇔ CH3OH(27)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
128. FFCM1(-) 116. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+6.1+5.3+4.5
log10(k(10 bar)/[mole,m,s]) +7.2+7.0+6.2+5.5
Troe(arrheniusHigh=Arrhenius(A=(6.67e+10,'cm^3/(mol*s)'), n=0.96, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.34e+41,'cm^6/(mol^2*s)'), n=-7.38, Ea=(9.177,'kcal/mol'), T0=(1,'K')), alpha=0.684, T3=(37000,'K'), T1=(41500,'K'), T2=(3980,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.3+5.3+4.5+3.9
log10(k(10 bar)/[mole,m,s]) +6.8+6.2+5.5+4.9
Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3300,'cal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1812,'K'), T2=(5081,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -96.75
S298 (cal/mol*K) = -28.42
G298 (kcal/mol) = -88.28 		H298 (kcal/mol) = -96.06
S298 (cal/mol*K) = -28.46
G298 (kcal/mol) = -87.58
! Library reaction: FFCM1(-) ! Flux pairs: H(5), CH3OH(27); CH2OH(34), CH3OH(27); H(5)+CH2OH(34)(+M)=CH3OH(27)(+M) 6.670e+10 0.960 0.000 Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 1.340e+41 -7.380 9.177 / TROE/ 6.840e-01 3.7e+04 4.15e+04 3.98e+03 / ! Library reaction: Unclassified CH2OH+H(+M)=CH3OH(+M) 1.800e+13 0.000 0.000 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 3.000e+31 -4.800 3.300 / TROE/ 7.679e-01 338 1.81e+03 5.08e+03 /
H(5) + CH2OH(34) ⇔ H2(8) + CH2O(21)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
129. FFCM1(-) 117. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.44e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.67
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -74.01 		H298 (kcal/mol) = -73.99
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -73.32
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(34), CH2O(21); H(5), H2(8); H(5)+CH2OH(34)=H2(8)+CH2O(21) 2.440000e+13 0.000 0.000 ! Library reaction: Unclassified CH2OH+H=CH2O+H2 2.000000e+13 0.000 0.000
H(5) + CH2OH(34) ⇔ OH(7) + CH3(20)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
130. FFCM1(-) 118. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+8.0+8.0
Arrhenius(A=(2.006e+13,'cm^3/(mol*s)'), n=0.198, Ea=(-0.241,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.49
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = -5.91 		H298 (kcal/mol) = -3.96
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -5.30
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(34), CH3(20); H(5), OH(7); H(5)+CH2OH(34)=OH(7)+CH3(20) 2.006000e+13 0.198 -0.241 ! Library reaction: Unclassified CH2OH+H=CH3+OH 1.200000e+13 0.000 0.000
H(5) + CH2OH(34) ⇔ H2O(9) + CH2(S)(26)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
131. FFCM1(-) 119. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.6+6.7+6.8
Arrhenius(A=(1.28e+11,'cm^3/(mol*s)'), n=0.516, Ea=(0.215,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -3.77
S298 (cal/mol*K) = 4.67
G298 (kcal/mol) = -5.16 		H298 (kcal/mol) = -3.09
S298 (cal/mol*K) = 4.58
G298 (kcal/mol) = -4.46
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(34), CH2(S)(26); H(5), H2O(9); H(5)+CH2OH(34)=H2O(9)+CH2(S)(26) 1.280000e+11 0.516 0.215 ! Library reaction: Unclassified CH2OH+H=CH2*+H2O 6.000000e+12 0.000 0.000
O(6) + CH2OH(34) ⇔ OH(7) + CH2O(21)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
132. FFCM1(-) 120. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -73.27
S298 (cal/mol*K) = -0.56
G298 (kcal/mol) = -73.11 		H298 (kcal/mol) = -72.47
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -72.27
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(34), CH2O(21); O(6), OH(7); O(6)+CH2OH(34)=OH(7)+CH2O(21) 9.030000e+13 0.000 0.000 ! Library reaction: Unclassified CH2OH+O=CH2O+OH 1.000000e+13 0.000 0.000
OH(7) + CH2OH(34) ⇔ H2O(9) + CH2O(21)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
133. FFCM1(-) 121. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.23
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -87.77 		H298 (kcal/mol) = -88.66
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = -87.21
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(34), CH2O(21); OH(7), H2O(9); OH(7)+CH2OH(34)=H2O(9)+CH2O(21) 2.410000e+13 0.000 0.000 ! Library reaction: Unclassified CH2OH+OH=CH2O+H2O 5.000000e+12 0.000 0.000
O2(4) + CH2OH(34) ⇔ HO2(12) + CH2O(21)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
134. FFCM1(-) 122. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.0+7.3+7.5
Arrhenius(A=(7.298e+13,'cm^3/(mol*s)'), n=0, Ea=(3.736,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.1+7.2
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -19.83
S298 (cal/mol*K) = -0.44
G298 (kcal/mol) = -19.70 		H298 (kcal/mol) = -18.89
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -18.78
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(34), CH2O(21); O2(4), HO2(12); O2(4)+CH2OH(34)=HO2(12)+CH2O(21) 7.298000e+13 0.000 3.736 ! Library reaction: Unclassified CH2OH+O2=CH2O+HO2 1.800000e+13 0.000 0.900
H(5) + CH4(3) ⇔ H2(8) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
136. FFCM1(-) 123. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.1+6.2+6.9
Arrhenius(A=(478100,'cm^3/(mol*s)'), n=2.5, Ea=(9.588,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.3+6.4+7.0
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = 5.78
G298 (kcal/mol) = -0.85 		H298 (kcal/mol) = 0.84
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -0.84
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(20); H(5), H2(8); H(5)+CH4(3)=H2(8)+CH3(20) 4.781000e+05 2.500 9.588 ! Library reaction: Unclassified CH4+H=CH3+H2 6.600000e+08 1.620 10.840
O(6) + CH4(3) ⇔ OH(7) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
137. FFCM1(-) 124. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.7+6.6+7.1
Arrhenius(A=(6.786e+08,'cm^3/(mol*s)'), n=1.56, Ea=(8.485,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.6+6.5+7.0
Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.27
S298 (cal/mol*K) = 7.43
G298 (kcal/mol) = 0.06 		H298 (kcal/mol) = 2.36
S298 (cal/mol*K) = 7.24
G298 (kcal/mol) = 0.20
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(20); O(6), OH(7); O(6)+CH4(3)=OH(7)+CH3(20) 6.786000e+08 1.560 8.485 ! Library reaction: Unclassified CH4+O=CH3+OH 1.020000e+09 1.500 8.600
OH(7) + CH4(3) ⇔ H2O(9) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
138. FFCM1(-) 125. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.6+6.9
Arrhenius(A=(983900,'cm^3/(mol*s)'), n=2.182, Ea=(2.446,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.1+6.6+6.9
Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.68
S298 (cal/mol*K) = 3.09
G298 (kcal/mol) = -14.60 		H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = 3.05
G298 (kcal/mol) = -14.74
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(20); OH(7), H2O(9); OH(7)+CH4(3)=H2O(9)+CH3(20) 9.839000e+05 2.182 2.446 ! Library reaction: Unclassified CH4+OH=CH3+H2O 1.000000e+08 1.600 3.120
HO2(12) + CH4(3) ⇔ H2O2(13) + CH3(20)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
139. FFCM1(-) 97. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+1.7+3.9+5.1
Arrhenius(A=(0.00689117,'m^3/(mol*s)'), n=2.9488, Ea=(94.5983,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.4566, dn = +|- 0.0497913, dEa = +|- 0.260298 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.6+3.6+4.6
Arrhenius(A=(47780,'cm^3/(mol*s)'), n=2.5, Ea=(21,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.5+6.0
Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 18.15
S298 (cal/mol*K) = 3.13
G298 (kcal/mol) = 17.21 		H298 (kcal/mol) = -17.46
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -16.53
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(20); HO2(12), H2O2(13); HO2(12)+CH4(3)=H2O2(13)+CH3(20) 4.778000e+04 2.500 21.000 ! Library reaction: Unclassified CH3+H2O2=CH4+HO2 2.450000e+04 2.470 5.180
CH(18) + CH4(3) ⇔ H(5) + C2H4(31)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
140. FFCM1(-) 126. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.397,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -59.92
S298 (cal/mol*K) = -8.44
G298 (kcal/mol) = -57.41 		H298 (kcal/mol) = -60.29
S298 (cal/mol*K) = -8.45
G298 (kcal/mol) = -57.77
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), C2H4(31); CH(18), H(5); CH(18)+CH4(3)=H(5)+C2H4(31) 3.000000e+13 0.000 -0.397 ! Library reaction: Unclassified CH+CH4=C2H4+H 6.000000e+13 0.000 0.000
CH2(T)(19) + CH4(3) ⇔ CH3(20) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
141. FFCM1(-) 127. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.6+5.5+6.1
Arrhenius(A=(2.483e+06,'cm^3/(mol*s)'), n=2, Ea=(8.27,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.6+5.5+6.1
Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.42
S298 (cal/mol*K) = 1.76
G298 (kcal/mol) = -5.94 		H298 (kcal/mol) = -5.72
S298 (cal/mol*K) = 1.73
G298 (kcal/mol) = -6.24
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(20); CH2(T)(19), CH3(20); CH2(T)(19)+CH4(3)=CH3(20)+CH3(20) 2.483000e+06 2.000 8.270 ! Library reaction: Unclassified CH2+CH4=CH3+CH3 2.460000e+06 2.000 8.270
CH2(S)(26) + CH4(3) ⇔ CH3(20) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
142. FFCM1(-) 128. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.3+7.3
Arrhenius(A=(1.867e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.497,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.3+7.3+7.3
Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.40
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = -15.35 		H298 (kcal/mol) = -14.70
S298 (cal/mol*K) = 2.97
G298 (kcal/mol) = -15.58
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(20); CH2(S)(26), CH3(20); CH2(S)(26)+CH4(3)=CH3(20)+CH3(20) 1.867000e+13 0.000 -0.497 ! Library reaction: Unclassified CH2*+CH4=CH3+CH3 1.600000e+13 0.000 -0.570
CH4(3) + C2H(23) ⇔ CH3(20) + C2H2(24)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
143. FFCM1(-) 129. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.0+7.0+7.0
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0.6,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.2+6.2
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.08
S298 (cal/mol*K) = -1.95
G298 (kcal/mol) = -27.50 		H298 (kcal/mol) = -27.85
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -27.50
! Library reaction: FFCM1(-) ! Flux pairs: C2H(23), C2H2(24); CH4(3), CH3(20); CH4(3)+C2H(23)=CH3(20)+C2H2(24) 1.300000e+13 0.000 0.600 ! Library reaction: Unclassified C2H+CH4=C2H2+CH3 1.810000e+12 0.000 0.500
H(5) + CH3OH(27) ⇔ H2(8) + CH2OH(34)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
144. FFCM1(-) 130. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.0+6.8+7.3
Arrhenius(A=(1.55e+06,'cm^3/(mol*s)'), n=2.351, Ea=(5.912,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.5+7.2+7.6
Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -7.45
S298 (cal/mol*K) = 4.82
G298 (kcal/mol) = -8.89 		H298 (kcal/mol) = -8.14
S298 (cal/mol*K) = 4.86
G298 (kcal/mol) = -9.59
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH2OH(34); H(5), H2(8); H(5)+CH3OH(27)=H2(8)+CH2OH(34) 1.550000e+06 2.351 5.912 ! Library reaction: Unclassified CH3OH+H=CH2OH+H2 1.700000e+07 2.100 4.870
H(5) + CH3OH(27) ⇔ H2(8) + CH3O(28)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
145. FFCM1(-) 131. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.7+5.9+6.6
Arrhenius(A=(5.49e+06,'cm^3/(mol*s)'), n=2.147, Ea=(11.134,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.6+7.0
Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 1.02
S298 (cal/mol*K) = 1.05
G298 (kcal/mol) = 0.71 		H298 (kcal/mol) = 0.94
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = 0.20
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH3O(28); H(5), H2(8); H(5)+CH3OH(27)=H2(8)+CH3O(28) 5.490000e+06 2.147 11.134 ! Library reaction: Unclassified CH3OH+H=CH3O+H2 4.200000e+06 2.100 4.870
O(6) + CH3OH(27) ⇔ OH(7) + CH2OH(34)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
146. FFCM1(-) 132. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.2+6.6+6.8
Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=0, Ea=(5.306,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.4+7.1+7.5
Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.05
S298 (cal/mol*K) = 6.47
G298 (kcal/mol) = -7.98 		H298 (kcal/mol) = -6.62
S298 (cal/mol*K) = 6.45
G298 (kcal/mol) = -8.54
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH2OH(34); O(6), OH(7); O(6)+CH3OH(27)=OH(7)+CH2OH(34) 2.470000e+13 0.000 5.306 ! Library reaction: Unclassified CH3OH+O=CH2OH+OH 3.880000e+05 2.500 3.100
O(6) + CH3OH(27) ⇔ OH(7) + CH3O(28)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
147. FFCM1(-) 133. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.6+5.9
Arrhenius(A=(8.2e+12,'cm^3/(mol*s)'), n=0, Ea=(9.04,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.5+6.3+6.8
Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.42
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = 1.61 		H298 (kcal/mol) = 2.46
S298 (cal/mol*K) = 4.09
G298 (kcal/mol) = 1.24
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH3O(28); O(6), OH(7); O(6)+CH3OH(27)=OH(7)+CH3O(28) 8.200000e+12 0.000 9.040 ! Library reaction: Unclassified CH3OH+O=CH3O+OH 1.300000e+05 2.500 5.000
OH(7) + CH3OH(27) ⇔ H2O(9) + CH2OH(34)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
148. FFCM1(-) 134. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.1
Arrhenius(A=(142000,'cm^3/(mol*s)'), n=2.37, Ea=(-0.965,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.3+6.6+6.9
Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-840,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.01
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = -22.65 		H298 (kcal/mol) = -22.81
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = -23.48
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH2OH(34); OH(7), H2O(9); OH(7)+CH3OH(27)=H2O(9)+CH2OH(34) 1.420000e+05 2.370 -0.965 ! Library reaction: Unclassified CH3OH+OH=CH2OH+H2O 1.440000e+06 2.000 -0.840
OH(7) + CH3OH(27) ⇔ H2O(9) + CH3O(28)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
149. FFCM1(-) 135. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.3+6.8+7.1
Arrhenius(A=(16000,'cm^3/(mol*s)'), n=2.7, Ea=(0.053,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+6.9+7.2
Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.54
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -13.05 		H298 (kcal/mol) = -13.73
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -13.70
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH3O(28); OH(7), H2O(9); OH(7)+CH3OH(27)=H2O(9)+CH3O(28) 1.600000e+04 2.700 0.053 ! Library reaction: Unclassified CH3OH+OH=CH3O+H2O 6.300000e+06 2.000 1.500
CH3(20) + CH3OH(27) ⇔ CH2OH(34) + CH4(3)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
158. FFCM1(-) 136. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.9
Arrhenius(A=(665,'cm^3/(mol*s)'), n=3.03, Ea=(8.72,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.8+4.8+5.3
Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.33
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -8.04 		H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = -0.78
G298 (kcal/mol) = -8.74
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH2OH(34); CH3(20), CH4(3); CH3(20)+CH3OH(27)=CH2OH(34)+CH4(3) 6.650000e+02 3.030 8.720 ! Library reaction: Unclassified CH3+CH3OH=CH2OH+CH4 3.000000e+07 1.500 9.940
CH3(20) + CH3OH(27) ⇔ CH3O(28) + CH4(3)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
159. FFCM1(-) 137. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.2+4.3+4.9
Arrhenius(A=(21500,'cm^3/(mol*s)'), n=2.27, Ea=(8.71,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.9
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.15
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = 1.56 		H298 (kcal/mol) = 0.11
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = 1.04
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH3O(28); CH3(20), CH4(3); CH3(20)+CH3OH(27)=CH3O(28)+CH4(3) 2.150000e+04 2.270 8.710 ! Library reaction: Unclassified CH3+CH3OH=CH3O+CH4 1.000000e+07 1.500 9.940
H(5) + C2H(23) ⇔ C2H2(24)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
164. FFCM1(-) 138. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.9+7.3+6.5+6.0
log10(k(10 bar)/[mole,m,s]) +8.1+7.7+7.2+6.8
Troe(arrheniusHigh=Arrhenius(A=(2.25e+13,'cm^3/(mol*s)'), n=0.32, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1.9,'kcal/mol'), T0=(1,'K')), alpha=0.646, T3=(132,'K'), T1=(1320,'K'), T2=(5570,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+7.1+6.4+5.8
log10(k(10 bar)/[mole,m,s]) +8.2+7.6+7.0+6.5
Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -133.16
S298 (cal/mol*K) = -31.33
G298 (kcal/mol) = -123.83 		H298 (kcal/mol) = -132.89
S298 (cal/mol*K) = -30.38
G298 (kcal/mol) = -123.83
! Library reaction: FFCM1(-) ! Flux pairs: H(5), C2H2(24); C2H(23), C2H2(24); H(5)+C2H(23)(+M)=C2H2(24)(+M) 2.250e+13 0.320 0.000 Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 3.750e+33 -4.800 1.900 / TROE/ 6.460e-01 132 1.32e+03 5.57e+03 / ! Library reaction: Unclassified C2H+H(+M)=C2H2(+M) 1.000e+17 -1.000 0.000 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 3.750e+33 -4.800 1.900 / TROE/ 6.464e-01 132 1.32e+03 5.57e+03 /
O(6) + C2H(23) ⇔ CO(14) + CH(18)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
165. FFCM1(-) 139. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.27
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -79.47 		H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -78.98
! Library reaction: FFCM1(-) ! Flux pairs: C2H(23), CO(14); O(6), CH(18); O(6)+C2H(23)=CO(14)+CH(18) 5.400000e+13 0.000 0.000 ! Library reaction: Unclassified C2H+O=CH+CO 5.000000e+13 0.000 0.000
OH(7) + C2H(23) ⇔ H(5) + HCCO(22)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
166. FFCM1(-) 140. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -50.06
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = -47.26 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: C2H(23), HCCO(22); OH(7), H(5); OH(7)+C2H(23)=H(5)+HCCO(22) 2.000000e+13 0.000 0.000 ! Library reaction: Unclassified C2H+OH=H+HCCO 2.000000e+13 0.000 0.000
H2(8) + C2H(23) ⇔ H(5) + C2H2(24)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
167. FFCM1(-) 142. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.1+7.6+7.9
Arrhenius(A=(2.11e+06,'cm^3/(mol*s)'), n=2.32, Ea=(0.882,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.1+7.5+7.9
Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(560,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.96
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -26.65 		H298 (kcal/mol) = -28.68
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -26.66
! Library reaction: FFCM1(-) ! Flux pairs: C2H(23), C2H2(24); H2(8), H(5); H2(8)+C2H(23)=H(5)+C2H2(24) 2.110000e+06 2.320 0.882 ! Library reaction: Unclassified C2H+H2=C2H2+H 4.900000e+05 2.500 0.560
O2(4) + C2H(23) ⇔ CO(14) + HCO(16)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
168. FFCM1(-) 141. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.1+7.1
Arrhenius(A=(1.63e+14,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.4+7.5+7.5
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -151.86
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -151.85 		H298 (kcal/mol) = -151.70
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -151.95
! Library reaction: FFCM1(-) ! Flux pairs: C2H(23), HCO(16); O2(4), CO(14); O2(4)+C2H(23)=CO(14)+HCO(16) 1.630000e+14 -0.350 0.000 ! Library reaction: Unclassified C2H+O2=CO+HCO 5.000000e+13 0.000 1.500
H(5) + HCCO(22) ⇔ CO(14) + CH2(S)(26)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
169. FFCM1(-) 147. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.32e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -18.29
S298 (cal/mol*K) = 6.11
G298 (kcal/mol) = -20.11 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(22), CO(14); H(5), CH2(S)(26); H(5)+HCCO(22)=CO(14)+CH2(S)(26) 1.320000e+14 0.000 0.000 ! Library reaction: Unclassified H+HCCO=CH2*+CO 1.000000e+14 0.000 0.000
O(6) + HCCO(22) ⇔ H(5) + CO(14) + CO(14)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
170. FFCM1(-) 148. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(1.73e+14,'cm^3/(mol*s)'), n=-0.112, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -102.51
S298 (cal/mol*K) = 24.40
G298 (kcal/mol) = -109.78 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(22), CO(14); O(6), H(5); O(6), CO(14); O(6)+HCCO(22)=H(5)+CO(14)+CO(14) 1.730000e+14 -0.112 0.000 ! Library reaction: Unclassified HCCO+O=CO+CO+H 1.000000e+14 0.000 0.000
O2(4) + HCCO(22) ⇔ OH(7) + CO(14) + CO(14)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
172. FFCM1(-) 149. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(1.567e+12,'cm^3/(mol*s)'), n=0, Ea=(0.854,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -86.19
S298 (cal/mol*K) = 30.40
G298 (kcal/mol) = -95.25 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(22), CO(14); O2(4), OH(7); O2(4), CO(14); O2(4)+HCCO(22)=OH(7)+CO(14)+CO(14) 1.567000e+12 0.000 0.854 ! Library reaction: Unclassified HCCO+O2=CO+CO+OH 1.600000e+12 0.000 0.854
CH(18) + HCCO(22) ⇔ CO(14) + C2H2(24)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
173. FFCM1(-) 150. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -156.40
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -154.14 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(22), C2H2(24); CH(18), CO(14); CH(18)+HCCO(22)=CO(14)+C2H2(24) 5.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH+HCCO=C2H2+CO 5.000000e+13 0.000 0.000
CH2(T)(19) + HCCO(22) ⇔ CO(14) + C2H3(30)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
174. FFCM1(-) 151. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -91.13
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -90.38 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(22), C2H3(30); CH2(T)(19), CO(14); CH2(T)(19)+HCCO(22)=CO(14)+C2H3(30) 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH2+HCCO=C2H3+CO 3.000000e+13 0.000 0.000
HCCO(22) + HCCO(22) ⇔ CO(14) + CO(14) + C2H2(24)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
175. FFCM1(-) 152. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -82.81
S298 (cal/mol*K) = 24.39
G298 (kcal/mol) = -90.08 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(22), C2H2(24); HCCO(22), CO(14); HCCO(22), CO(14); HCCO(22)+HCCO(22)=CO(14)+CO(14)+C2H2(24) 1.000000e+13 0.000 0.000 ! Library reaction: Unclassified HCCO+HCCO=C2H2+CO+CO 1.000000e+13 0.000 0.000
C2H2(24) ⇔ H2CC(25)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
176. FFCM1(-) 154. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -12.7-2.3+1.0+2.6
log10(k(10 bar)/[mole,m,s]) -11.7-1.3+2.0+3.6
Lindemann(arrheniusHigh=Arrhenius(A=(8e+14,'s^-1'), n=-0.52, Ea=(50.75,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.45e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49.7,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.69, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.5+0.8+4.2+5.8
log10(k(10 bar)/[mole,m,s]) -8.5+1.8+5.2+6.8
Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+18,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+18,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C=C"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 43.78
S298 (cal/mol*K) = 5.37
G298 (kcal/mol) = 42.18 		H298 (kcal/mol) = 44.60
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = 43.16
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(24), H2CC(25); C2H2(24)(+M)=H2CC(25)(+M) 8.000e+14 -0.520 50.750 Ar(10)/0.69/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 2.450e+15 -0.640 49.700 / ! Library reaction: Unclassified C2H2(+M)=H2CC(+M) 1.091e+18 -0.520 50.750 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CH4(3)/2.00/ C2H4(31)/2.50/ C2H6(32)/3.00/ LOW/ 3.341e+18 -0.640 49.700 /
H(5) + C2H2(24) ⇔ C2H3(30)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
177. FFCM1(-) 155. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.7+5.6+5.4+5.0
log10(k(10 bar)/[mole,m,s]) +6.0+6.2+6.2+5.9
Troe(arrheniusHigh=Arrhenius(A=(5.54e+08,'cm^3/(mol*s)'), n=1.64, Ea=(2.096,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.63e+27,'cm^6/(mol^2*s)'), n=-3.38, Ea=(0.847,'kcal/mol'), T0=(1,'K')), alpha=0.215, T3=(10.7,'K'), T1=(1040,'K'), T2=(2340,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.0+3.6+5.9+6.7
log10(k(10 bar)/[mole,m,s]) -3.7+4.2+6.7+7.7
Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37048.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35798.7,'cal/mol'), T0=(1,'K')), alpha=1.9816, T3=(5383.7,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -35.59
S298 (cal/mol*K) = -19.37
G298 (kcal/mol) = -29.82 		H298 (kcal/mol) = 35.00
S298 (cal/mol*K) = 19.53
G298 (kcal/mol) = 29.18
! Library reaction: FFCM1(-) ! Flux pairs: H(5), C2H3(30); C2H2(24), C2H3(30); H(5)+C2H2(24)(+M)=C2H3(30)(+M) 5.540e+08 1.640 2.096 Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 3.630e+27 -3.380 0.847 / TROE/ 2.150e-01 10.7 1.04e+03 2.34e+03 / ! Library reaction: Unclassified C2H3(+M)=C2H2+H(+M) 2.573e+08 1.620 37.048 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/ LOW/ 1.710e+27 -3.400 35.799 / TROE/ 1.982e+00 5.38e+03 4.29 -0.08 /
O(6) + C2H2(24) ⇔ H(5) + HCCO(22)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
178. FFCM1(-) 158. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.7+7.1+7.3
Arrhenius(A=(8.679e+08,'cm^3/(mol*s)'), n=1.4, Ea=(2.206,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.8+7.3+7.6
Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -19.70
S298 (cal/mol*K) = 0.01
G298 (kcal/mol) = -19.70 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(24), HCCO(22); O(6), H(5); O(6)+C2H2(24)=H(5)+HCCO(22) 8.679000e+08 1.400 2.206 ! Library reaction: Unclassified C2H2+O=H+HCCO 1.632000e+07 2.000 1.900
O(6) + C2H2(24) ⇔ CO(14) + CH2(T)(19)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
179. FFCM1(-) 157. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.1+6.5+6.7
Arrhenius(A=(2.304e+08,'cm^3/(mol*s)'), n=1.4, Ea=(2.206,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.7+7.0
Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -46.97
S298 (cal/mol*K) = 7.55
G298 (kcal/mol) = -49.22 		H298 (kcal/mol) = -46.74
S298 (cal/mol*K) = 7.19
G298 (kcal/mol) = -48.89
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(24), CO(14); O(6), CH2(T)(19); O(6)+C2H2(24)=CO(14)+CH2(T)(19) 2.304000e+08 1.400 2.206 ! Library reaction: Unclassified C2H2+O=CH2+CO 4.080000e+06 2.000 1.900
OH(7) + C2H2(24) ⇔ H(5) + CH2CO(29)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
180. FFCM1(-) 159. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.2+5.6+6.0
Arrhenius(A=(0.867,'cm^3/(mol*s)'), n=3.566, Ea=(-2.37,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.8+5.3
Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.08
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -21.10 		H298 (kcal/mol) = -23.26
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -21.27
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(24), CH2CO(29); OH(7), H(5); OH(7)+C2H2(24)=H(5)+CH2CO(29) 8.670000e-01 3.566 -2.370 ! Library reaction: Unclassified C2H2+OH=CH2CO+H 2.180000e-04 4.500 -1.000
OH(7) + C2H2(24) ⇔ H2O(9) + C2H(23)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
181. FFCM1(-) 161. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+3.1+4.7+5.6
Arrhenius(A=(2.63e+06,'cm^3/(mol*s)'), n=2.14, Ea=(17.06,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.5+5.8+6.6
Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 14.40
S298 (cal/mol*K) = 5.04
G298 (kcal/mol) = 12.90 		H298 (kcal/mol) = 14.01
S298 (cal/mol*K) = 4.19
G298 (kcal/mol) = 12.77
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(24), C2H(23); OH(7), H2O(9); OH(7)+C2H2(24)=H2O(9)+C2H(23) 2.630000e+06 2.140 17.060 ! Library reaction: Unclassified C2H2+OH=C2H+H2O 3.370000e+07 2.000 14.000
OH(7) + C2H2(24) ⇔ CO(14) + CH3(20)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
182. FFCM1(-) 162. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+4.8+5.0+5.2
Arrhenius(A=(614000,'cm^3/(mol*s)'), n=1.62, Ea=(-0.731,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.1+3.7+4.1
Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.66
S298 (cal/mol*K) = 1.89
G298 (kcal/mol) = -55.22 		H298 (kcal/mol) = -54.82
S298 (cal/mol*K) = 1.68
G298 (kcal/mol) = -55.32
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(24), CO(14); OH(7), CH3(20); OH(7)+C2H2(24)=CO(14)+CH3(20) 6.140000e+05 1.620 -0.731 ! Library reaction: Unclassified C2H2+OH=CH3+CO 4.830000e-04 4.000 -2.000
H(5) + H2CC(25) ⇔ H(5) + C2H2(24)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
183. FFCM1(-) 175. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -43.78
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -42.18 		H298 (kcal/mol) = -44.60
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = -43.16
! Library reaction: FFCM1(-) ! Flux pairs: H2CC(25), C2H2(24); H(5), H(5); H(5)+H2CC(25)=H(5)+C2H2(24) 5.000000e+13 0.000 0.000 ! Library reaction: Unclassified H+H2CC=C2H2+H 1.000000e+14 0.000 0.000
OH(7) + H2CC(25) ⇔ H(5) + CH2CO(29)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
184. FFCM1(-) 176. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.86
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -63.28 		H298 (kcal/mol) = -67.86
S298 (cal/mol*K) = -11.50
G298 (kcal/mol) = -64.43
! Library reaction: FFCM1(-) ! Flux pairs: H2CC(25), CH2CO(29); OH(7), H(5); OH(7)+H2CC(25)=H(5)+CH2CO(29) 2.000000e+13 0.000 0.000 ! Library reaction: Unclassified H2CC+OH=CH2CO+H 2.000000e+13 0.000 0.000
O2(4) + H2CC(25) ⇔ HCO(16) + HCO(16)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
185. FFCM1(-) 177. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.124e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -78.08
S298 (cal/mol*K) = 4.91
G298 (kcal/mol) = -79.55 		H298 (kcal/mol) = -79.06
S298 (cal/mol*K) = 5.38
G298 (kcal/mol) = -80.66
! Library reaction: FFCM1(-) ! Flux pairs: H2CC(25), HCO(16); O2(4), HCO(16); O2(4)+H2CC(25)=HCO(16)+HCO(16) 1.124000e+13 0.000 0.000 ! Library reaction: Unclassified H2CC+O2=HCO+HCO 8.947000e+12 0.000 0.000
CO(14) + CH2(T)(19) ⇔ CH2CO(29)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
186. FFCM1(-) 63. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+5.1+4.7+4.3
log10(k(10 bar)/[mole,m,s]) +5.2+5.7+5.4+5.1
Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4.51,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7.095,'kcal/mol'), T0=(1,'K')), alpha=0.591, T3=(275,'K'), T1=(1230,'K'), T2=(5180,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+5.1+4.7+4.3
log10(k(10 bar)/[mole,m,s]) +5.2+5.7+5.4+5.1
Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -78.91
S298 (cal/mol*K) = -36.14
G298 (kcal/mol) = -68.14 		H298 (kcal/mol) = -79.20
S298 (cal/mol*K) = -35.89
G298 (kcal/mol) = -68.51
! Library reaction: FFCM1(-) ! Flux pairs: CO(14), CH2CO(29); CH2(T)(19), CH2CO(29); CO(14)+CH2(T)(19)(+M)=CH2CO(29)(+M) 8.100e+11 0.500 4.510 Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 2.690e+33 -5.110 7.095 / TROE/ 5.910e-01 275 1.23e+03 5.18e+03 / ! Library reaction: Unclassified CH2+CO(+M)=CH2CO(+M) 8.100e+11 0.500 4.510 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 2.690e+33 -5.110 7.095 / TROE/ 5.907e-01 275 1.23e+03 5.18e+03 /
H(5) + CH2CO(29) ⇔ H2(8) + HCCO(22)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
187. FFCM1(-) 181. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.7+5.9+6.6
Arrhenius(A=(4.2e+07,'cm^3/(mol*s)'), n=1.9, Ea=(11.85,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.0+6.5+6.8
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 1.98
S298 (cal/mol*K) = 4.99
G298 (kcal/mol) = 0.49 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(29), HCCO(22); H(5), H2(8); H(5)+CH2CO(29)=H2(8)+HCCO(22) 4.200000e+07 1.900 11.850 ! Library reaction: Unclassified CH2CO+H=H2+HCCO 5.000000e+13 0.000 8.000
H(5) + CH2CO(29) ⇔ CO(14) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
188. FFCM1(-) 182. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.6+7.1+7.4
Arrhenius(A=(7.676e+08,'cm^3/(mol*s)'), n=1.45, Ea=(2.78,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.9+7.3+7.6
Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2690,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -31.58
S298 (cal/mol*K) = 8.52
G298 (kcal/mol) = -34.12 		H298 (kcal/mol) = -31.56
S298 (cal/mol*K) = 8.38
G298 (kcal/mol) = -34.06
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(29), CO(14); H(5), CH3(20); H(5)+CH2CO(29)=CO(14)+CH3(20) 7.676000e+08 1.450 2.780 ! Library reaction: Unclassified CH2CO+H=CH3+CO 1.500000e+09 1.430 2.690
O(6) + CH2CO(29) ⇔ OH(7) + HCCO(22)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
189. FFCM1(-) 183. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.7+5.5+5.9
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10.3,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.3+5.8+6.1
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 3.38
S298 (cal/mol*K) = 6.64
G298 (kcal/mol) = 1.40 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(29), HCCO(22); O(6), OH(7); O(6)+CH2CO(29)=OH(7)+HCCO(22) 1.000000e+13 0.000 10.300 ! Library reaction: Unclassified CH2CO+O=HCCO+OH 1.000000e+13 0.000 8.000
O(6) + CH2CO(29) ⇔ CO2(15) + CH2(T)(19)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
190. FFCM1(-) 184. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.7+5.8+5.9
Arrhenius(A=(1.08e+12,'cm^3/(mol*s)'), n=0, Ea=(1.351,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.9+6.0+6.1
Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -48.90 		H298 (kcal/mol) = -47.98
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = -48.36
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(29), CO2(15); O(6), CH2(T)(19); O(6)+CH2CO(29)=CO2(15)+CH2(T)(19) 1.080000e+12 0.000 1.351 ! Library reaction: Unclassified CH2CO+O=CH2+CO2 1.750000e+12 0.000 1.350
OH(7) + CH2CO(29) ⇔ H2O(9) + HCCO(22)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
193. FFCM1(-) 185. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.9
Arrhenius(A=(11200,'cm^3/(mol*s)'), n=2.74, Ea=(2.22,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.4+6.6+6.7
Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.58
S298 (cal/mol*K) = 2.30
G298 (kcal/mol) = -13.26 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(29), HCCO(22); OH(7), H2O(9); OH(7)+CH2CO(29)=H2O(9)+HCCO(22) 1.120000e+04 2.740 2.220 ! Library reaction: Unclassified CH2CO+OH=H2O+HCCO 7.500000e+12 0.000 2.000
H(5) + C2H3(30) ⇔ C2H4(31)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
197. FFCM1(-) 187. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+6.8+6.2+5.7
log10(k(10 bar)/[mole,m,s]) +7.9+7.5+7.1+6.6
Troe(arrheniusHigh=Arrhenius(A=(3.88e+13,'cm^3/(mol*s)'), n=0.2, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3.32,'kcal/mol'), T0=(1,'K')), alpha=0.782, T3=(208,'K'), T1=(2660,'K'), T2=(6100,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.0+6.6+6.1+5.7
log10(k(10 bar)/[mole,m,s]) +7.3+7.1+6.8+6.5
Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -110.78
S298 (cal/mol*K) = -30.94
G298 (kcal/mol) = -101.56 		H298 (kcal/mol) = -111.19
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = -101.99
! Library reaction: FFCM1(-) ! Flux pairs: H(5), C2H4(31); C2H3(30), C2H4(31); H(5)+C2H3(30)(+M)=C2H4(31)(+M) 3.880e+13 0.200 0.000 Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 1.400e+30 -3.860 3.320 / TROE/ 7.820e-01 208 2.66e+03 6.1e+03 / ! Library reaction: Unclassified C2H3+H(+M)=C2H4(+M) 6.080e+12 0.270 0.280 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/ LOW/ 1.400e+30 -3.860 3.320 / TROE/ 7.820e-01 207 2.66e+03 6.1e+03 /
H(5) + C2H3(30) ⇔ H2(8) + C2H2(24)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
198. FFCM1(-) 188. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.928e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.61
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = -67.35 		H298 (kcal/mol) = -69.20
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -67.99
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(30), C2H2(24); H(5), H2(8); H(5)+C2H3(30)=H2(8)+C2H2(24) 1.210000e+12 0.000 0.000 ! Library reaction: Unclassified C2H3+H=C2H2+H2 7.928000e+13 0.000 0.000
H(5) + C2H3(30) ⇔ H2(8) + H2CC(25)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
199. FFCM1(-) 189. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.893e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -24.84
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = -25.17 		H298 (kcal/mol) = -24.61
S298 (cal/mol*K) = 0.74
G298 (kcal/mol) = -24.83
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(30), H2CC(25); H(5), H2(8); H(5)+C2H3(30)=H2(8)+H2CC(25) 4.893000e+13 0.000 0.000 ! Library reaction: Unclassified C2H3+H=H2+H2CC 6.000000e+13 0.000 0.000
O(6) + C2H3(30) ⇔ H(5) + CH2CO(29)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
200. FFCM1(-) 190. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -90.29
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = -87.55 		H298 (kcal/mol) = -90.94
S298 (cal/mol*K) = -9.17
G298 (kcal/mol) = -88.21
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(30), CH2CO(29); O(6), H(5); O(6)+C2H3(30)=H(5)+CH2CO(29) 3.010000e+13 0.000 0.000 ! Library reaction: Unclassified C2H3+O=CH2CO+H 4.800000e+13 0.000 0.000
OH(7) + C2H3(30) ⇔ H2O(9) + C2H2(24)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
201. FFCM1(-) 192. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.17
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -81.11 		H298 (kcal/mol) = -83.87
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -81.88
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(30), C2H2(24); OH(7), H2O(9); OH(7)+C2H3(30)=H2O(9)+C2H2(24) 2.100000e+13 0.000 0.000 ! Library reaction: Unclassified C2H3+OH=C2H2+H2O 3.011000e+13 0.000 0.000
O2(4) + C2H3(30) ⇔ HCO(16) + CH2O(21)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
204. FFCM1(-) 195. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.5+6.4
Arrhenius(A=(3.936e+15,'cm^3/(mol*s)'), n=-0.959, Ea=(0.58,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.5+6.3
Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -87.14
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -87.40 		H298 (kcal/mol) = -87.55
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -87.84
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(30), CH2O(21); O2(4), HCO(16); O2(4)+C2H3(30)=HCO(16)+CH2O(21) 3.936000e+15 -0.959 0.580 ! Library reaction: Unclassified C2H3+O2=CH2O+HCO 1.031000e+17 -1.390 1.010
O2(4) + C2H3(30) ⇔ O(6) + CH2CHO(36)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
205. FFCM1(-) 194. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.2+6.3
Arrhenius(A=(1.849e+09,'cm^3/(mol*s)'), n=0.923, Ea=(0.226,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+5.9
Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -7.16
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -5.83 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(30), CH2CHO(36); O2(4), O(6); O2(4)+C2H3(30)=O(6)+CH2CHO(36) 1.849000e+09 0.923 0.226 ! Library reaction: Unclassified C2H3+O2=CH2CHO+O 8.803000e+10 0.290 0.011
O2(4) + C2H3(30) ⇔ HO2(12) + C2H2(24)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
206. FFCM1(-) 193. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.5+5.0+5.4
Arrhenius(A=(44,'cm^3/(mol*s)'), n=2.95, Ea=(0.186,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.0+5.3+5.5
Arrhenius(A=(1.34e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-383.4,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.78
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = -13.04 		H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -2.16
G298 (kcal/mol) = -13.46
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(30), C2H2(24); O2(4), HO2(12); O2(4)+C2H3(30)=HO2(12)+C2H2(24) 4.400000e+01 2.950 0.186 ! Library reaction: Unclassified C2H3+O2=C2H2+HO2 1.340000e+06 1.610 -0.383
CH3(20) + C2H3(30) ⇔ CH4(3) + C2H2(24)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
207. FFCM1(-) 200. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.1+7.0
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.765,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.6+5.6+5.6
Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.49
S298 (cal/mol*K) = -10.01
G298 (kcal/mol) = -66.50 		H298 (kcal/mol) = -70.04
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -67.15
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(30), C2H2(24); CH3(20), CH4(3); CH3(20)+C2H3(30)=CH4(3)+C2H2(24) 9.000000e+12 0.000 -0.765 ! Library reaction: Unclassified C2H3+CH3=C2H2+CH4 3.920000e+11 0.000 0.000
CH2CHO(36) ⇔ H(5) + CH2CO(29)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
208. FFCM1(-) 180. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.4+3.5+5.9+6.9
log10(k(10 bar)/[mole,m,s]) -5.2+4.3+6.8+7.9
Troe(arrheniusHigh=Arrhenius(A=(1.43e+15,'s^-1'), n=-0.15, Ea=(45.606,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.44e+29,'cm^3/(mol*s)'), n=-3.79, Ea=(43.577,'kcal/mol'), T0=(1,'K')), alpha=0.796, T3=(100,'K'), T1=(50000,'K'), T2=(34200,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+5.0+4.4+3.8
log10(k(10 bar)/[mole,m,s]) +4.6+5.8+5.4+4.8
Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11900,'cal/mol'), T0=(1,'K')), alpha=0.337, T3=(1707,'K'), T1=(3200,'K'), T2=(4131,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 36.00
S298 (cal/mol*K) = 23.20
G298 (kcal/mol) = 29.08 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(36), H(5); CH2CHO(36), CH2CO(29); CH2CHO(36)(+M)=H(5)+CH2CO(29)(+M) 1.430e+15 -0.150 45.606 H2O(9)/6.00/ CH4(3)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ C2H2(24)/3.00/ CH3OH(27)/3.00/ C2H4(31)/3.00/ LOW/ 2.440e+29 -3.790 43.577 / TROE/ 7.960e-01 100 5e+04 3.42e+04 / ! Library reaction: Unclassified CH2CO+H(+M)=CH2CHO(+M) 3.300e+14 -0.060 8.500 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/ LOW/ 3.800e+41 -7.640 11.900 / TROE/ 3.370e-01 1.71e+03 3.2e+03 4.13e+03 /
CH2CHO(36) ⇔ CO(14) + CH3(20)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
209. FFCM1(-) 210. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.4+3.9+6.1+6.9
log10(k(10 bar)/[mole,m,s]) -4.4+4.2+6.7+7.6
Troe(arrheniusHigh=Arrhenius(A=(2.93e+12,'s^-1'), n=0.29, Ea=(40.326,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.34e+27,'cm^3/(mol*s)'), n=-3.18, Ea=(33.445,'kcal/mol'), T0=(1,'K')), alpha=0.211, T3=(199,'K'), T1=(2030,'K'), T2=(112000,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+4.2+6.0+6.6
Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 4.41
S298 (cal/mol*K) = 31.72
G298 (kcal/mol) = -5.04 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(36), CO(14); CH2CHO(36), CH3(20); CH2CHO(36)(+M)=CO(14)+CH3(20)(+M) 2.930e+12 0.290 40.326 H2O(9)/6.00/ CH4(3)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ C2H2(24)/3.00/ CH3OH(27)/3.00/ C2H4(31)/3.00/ LOW/ 2.340e+27 -3.180 33.445 / TROE/ 2.110e-01 199 2.03e+03 1.12e+05 / ! Library reaction: Unclassified CH2CHO=CH3+CO 7.800000e+41 -9.147 46.900
H(5) + CH2CHO(36) ⇔ HCO(16) + CH3(20)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
210. FFCM1(-) 213. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -11.20
S298 (cal/mol*K) = 10.68
G298 (kcal/mol) = -14.38 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(36), HCO(16); H(5), CH3(20); H(5)+CH2CHO(36)=HCO(16)+CH3(20) 2.200000e+13 0.000 0.000 ! Library reaction: Unclassified CH2CHO+H=CH3+HCO 9.000000e+13 0.000 0.000
H(5) + CH2CHO(36) ⇔ H2(8) + CH2CO(29)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
211. FFCM1(-) 214. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.21
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = -68.09 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(36), CH2CO(29); H(5), H2(8); H(5)+CH2CHO(36)=H2(8)+CH2CO(29) 1.100000e+13 0.000 0.000 ! Library reaction: Unclassified CH2CHO+H=CH2CO+H2 2.000000e+13 0.000 4.000
H(5) + CH2CHO(36) ⇔ H(5) + CH3CO(35)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
212. FFCM1(-) 212. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.70
S298 (cal/mol*K) = 1.88
G298 (kcal/mol) = -7.26 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(36), CH3CO(35); H(5), H(5); H(5)+CH2CHO(36)=H(5)+CH3CO(35) 2.200000e+13 0.000 0.000 ! Library reaction: Unclassified CH2CHO+H=CH3CO+H 5.000000e+12 0.000 0.000
OH(7) + CH2CHO(36) ⇔ H2O(9) + CH2CO(29)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
214. FFCM1(-) 216. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.7+6.8
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -82.77
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = -81.84 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(36), CH2CO(29); OH(7), H2O(9); OH(7)+CH2CHO(36)=H2O(9)+CH2CO(29) 1.200000e+13 0.000 0.000 ! Library reaction: Unclassified CH2CHO+OH=CH2CO+H2O 1.000000e+13 0.000 2.000
O2(4) + CH2CHO(36) ⇔ OH(7) + CO(14) + CH2O(21)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
216. FFCM1(-) 218. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.4+4.4+4.4
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -48.04
S298 (cal/mol*K) = 32.38
G298 (kcal/mol) = -57.69 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(36), CH2O(21); O2(4), OH(7); O2(4), CO(14); O2(4)+CH2CHO(36)=OH(7)+CO(14)+CH2O(21) 2.300000e+10 0.000 0.000 ! Library reaction: Unclassified CH2CHO+O2=CH2O+CO+OH 1.800000e+10 0.000 0.000
CH3CO(35) ⇔ CO(14) + CH3(20)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
217. FFCM1(-) 219. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+7.6+8.3+8.6
log10(k(10 bar)/[mole,m,s]) +5.5+8.5+9.3+9.6
Troe(arrheniusHigh=Arrhenius(A=(1.07e+12,'s^-1'), n=0.63, Ea=(16.895,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.65e+18,'cm^3/(mol*s)'), n=-0.97, Ea=(14.585,'kcal/mol'), T0=(1,'K')), alpha=0.36, T3=(122,'K'), T1=(50000,'K'), T2=(16900,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.9+1.9+1.4+0.9
log10(k(10 bar)/[mole,m,s]) +2.7+2.8+2.4+1.9
Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6150,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8600,'cal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21002,'K'), T2=(1773,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 11.11
S298 (cal/mol*K) = 29.83
G298 (kcal/mol) = 2.22 		H298 (kcal/mol) = -11.08
S298 (cal/mol*K) = -29.69
G298 (kcal/mol) = -2.24
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(35), CO(14); CH3CO(35), CH3(20); CH3CO(35)(+M)=CO(14)+CH3(20)(+M) 1.070e+12 0.630 16.895 H2O(9)/6.00/ CH4(3)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ C2H2(24)/3.00/ CH3OH(27)/3.00/ C2H4(31)/3.00/ LOW/ 5.650e+18 -0.970 14.585 / TROE/ 3.600e-01 122 5e+04 1.69e+04 / ! Library reaction: Unclassified CH3+CO(+M)=CH3CO(+M) 4.850e+07 1.650 6.150 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/ LOW/ 7.800e+30 -5.395 8.600 / TROE/ 2.580e-01 598 2.1e+04 1.77e+03 /
H(5) + CH3CO(35) ⇔ CH3CHO(37)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
218. FFCM1(-) 220. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.8+6.7+5.4+4.4
log10(k(10 bar)/[mole,m,s]) +7.9+7.4+6.4+5.4
Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5.5,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5130,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.8+6.7+5.4+4.4
log10(k(10 bar)/[mole,m,s]) +7.9+7.4+6.4+5.4
Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5500,'cal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5132,'K'), efficiencies={Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -28.17
G298 (kcal/mol) = -81.03 		H298 (kcal/mol) = -89.43
S298 (cal/mol*K) = -28.25
G298 (kcal/mol) = -81.01
! Library reaction: FFCM1(-) ! Flux pairs: H(5), CH3CHO(37); CH3CO(35), CH3CHO(37); H(5)+CH3CO(35)(+M)=CH3CHO(37)(+M) 9.600e+13 0.000 0.000 H2O(9)/6.00/ CH4(3)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ C2H2(24)/3.00/ CH3OH(27)/3.00/ C2H4(31)/3.00/ LOW/ 3.850e+44 -8.569 5.500 / TROE/ 1.000e+00 2.9e+03 2.9e+03 5.13e+03 / ! Library reaction: Unclassified CH3CO+H(+M)=CH3CHO(+M) 9.600e+13 0.000 0.000 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/ LOW/ 3.850e+44 -8.569 5.500 / TROE/ 1.000e+00 2.9e+03 2.9e+03 5.13e+03 /
H(5) + CH3CO(35) ⇔ HCO(16) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
219. FFCM1(-) 221. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.50
S298 (cal/mol*K) = 8.79
G298 (kcal/mol) = -7.12 		H298 (kcal/mol) = -4.56
S298 (cal/mol*K) = 8.65
G298 (kcal/mol) = -7.14
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(35), HCO(16); H(5), CH3(20); H(5)+CH3CO(35)=HCO(16)+CH3(20) 9.600000e+13 0.000 0.000 ! Library reaction: Unclassified CH3CO+H=CH3+HCO 9.600000e+13 0.000 0.000
O(6) + CH3CO(35) ⇔ OH(7) + CH2CO(29)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
220. FFCM1(-) 222. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.27e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.11
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -59.92 		H298 (kcal/mol) = -60.04
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -59.84
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(35), CH2CO(29); O(6), OH(7); O(6)+CH3CO(35)=OH(7)+CH2CO(29) 5.270000e+13 0.000 0.000 ! Library reaction: Unclassified CH3CO+O=CH2CO+OH 3.900000e+13 0.000 0.000
O(6) + CH3CO(35) ⇔ CO2(15) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
221. FFCM1(-) 223. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -116.26
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = -114.83 		H298 (kcal/mol) = -116.10
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -114.63
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(35), CO2(15); O(6), CH3(20); O(6)+CH3CO(35)=CO2(15)+CH3(20) 1.580000e+14 0.000 0.000 ! Library reaction: Unclassified CH3CO+O=CH3+CO2 1.500000e+14 0.000 0.000
OH(7) + CH3CO(35) ⇔ H2O(9) + CH2CO(29)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
222. FFCM1(-) 224. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.07
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -74.58 		H298 (kcal/mol) = -76.23
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -74.78
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(35), CH2CO(29); OH(7), H2O(9); OH(7)+CH3CO(35)=H2O(9)+CH2CO(29) 1.200000e+13 0.000 0.000 ! Library reaction: Unclassified CH3CO+OH=CH2CO+H2O 1.200000e+13 0.000 0.000
OH(7) + CH3CO(35) ⇔ OH(7) + CO(14) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
223. FFCM1(-) 225. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 11.11
S298 (cal/mol*K) = 29.83
G298 (kcal/mol) = 2.22 		H298 (kcal/mol) = 11.08
S298 (cal/mol*K) = 29.69
G298 (kcal/mol) = 2.24
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(35), CO(14); OH(7), OH(7); OH(7), CH3(20); OH(7)+CH3CO(35)=OH(7)+CO(14)+CH3(20) 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH3CO+OH=CH3+CO+OH 3.000000e+13 0.000 0.000
HO2(12) + CH3CO(35) ⇔ OH(7) + CO2(15) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
224. FFCM1(-) 226. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -50.56
S298 (cal/mol*K) = 23.04
G298 (kcal/mol) = -57.43 		H298 (kcal/mol) = -50.58
S298 (cal/mol*K) = 22.69
G298 (kcal/mol) = -57.34
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(35), CO2(15); HO2(12), OH(7); HO2(12), CH3(20); HO2(12)+CH3CO(35)=OH(7)+CO2(15)+CH3(20) 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH3CO+HO2=CH3+CO2+OH 3.000000e+13 0.000 0.000
CH3CHO(37) ⇔ HCO(16) + CH3(20)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
228. FFCM1(-) 228. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.1-1.8+3.8+5.9
log10(k(10 bar)/[mole,m,s]) -20.1-1.8+4.2+6.7
Lindemann(arrheniusHigh=Arrhenius(A=(2.18e+22,'s^-1'), n=-1.74, Ea=(86.364,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.15e+58,'cm^3/(mol*s)'), n=-11.3, Ea=(95.922,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}, comment="""Warning: SRI parameters from chemkin file ignored on import.""")
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+6.7+5.7+4.7
log10(k(10 bar)/[mole,m,s]) +7.2+7.0+6.4+5.6
Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5100,'cal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.08,'K'), T1=(2078,'K'), T2=(5093,'K'), efficiencies={Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 84.92
S298 (cal/mol*K) = 36.96
G298 (kcal/mol) = 73.90 		H298 (kcal/mol) = -84.87
S298 (cal/mol*K) = -36.90
G298 (kcal/mol) = -73.87
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(37), HCO(16); CH3CHO(37), CH3(20); ! Warning: SRI parameters from chemkin file ignored on import. CH3CHO(37)(+M)=HCO(16)+CH3(20)(+M) 2.180e+22 -1.740 86.364 H2O(9)/6.00/ CH4(3)/2.00/ H2(8)/2.00/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ C2H2(24)/3.00/ CH3OH(27)/3.00/ C2H4(31)/3.00/ LOW/ 9.150e+58 -11.300 95.922 / ! Library reaction: Unclassified CH3+HCO(+M)=CH3CHO(+M) 1.800e+13 0.000 0.000 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/ LOW/ 2.200e+48 -9.588 5.100 / TROE/ 6.173e-01 13.1 2.08e+03 5.09e+03 /
H(5) + CH3CHO(37) ⇔ H2(8) + CH3CO(35)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
230. FFCM1(-) 229. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.3+6.6+6.9
Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2.405,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.6+6.9+7.2
Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.79
S298 (cal/mol*K) = 4.57
G298 (kcal/mol) = -16.15 		H298 (kcal/mol) = -14.77
S298 (cal/mol*K) = 4.65
G298 (kcal/mol) = -16.16
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(37), CH3CO(35); H(5), H2(8); H(5)+CH3CHO(37)=H2(8)+CH3CO(35) 2.050000e+09 1.160 2.405 ! Library reaction: Unclassified CH3CHO+H=CH3CO+H2 4.100000e+09 1.160 2.400
O(6) + CH3CHO(37) ⇔ OH(7) + CH3CO(35)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
232. FFCM1(-) 231. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.1+6.2+6.3
Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1.808,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.4+6.5+6.6
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.39
S298 (cal/mol*K) = 6.22
G298 (kcal/mol) = -15.24 		H298 (kcal/mol) = -13.25
S298 (cal/mol*K) = 6.25
G298 (kcal/mol) = -15.11
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(37), CH3CO(35); O(6), OH(7); O(6)+CH3CHO(37)=OH(7)+CH3CO(35) 2.920000e+12 0.000 1.808 ! Library reaction: Unclassified CH3CHO+O=CH3CO+OH 5.800000e+12 0.000 1.800
OH(7) + CH3CHO(37) ⇔ H2O(9) + CH3CO(35)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
233. FFCM1(-) 232. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.9+7.1
Arrhenius(A=(2.69e+08,'cm^3/(mol*s)'), n=1.35, Ea=(-1.574,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.9+6.9
Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -29.34
S298 (cal/mol*K) = 1.88
G298 (kcal/mol) = -29.90 		H298 (kcal/mol) = -29.44
S298 (cal/mol*K) = 2.06
G298 (kcal/mol) = -30.05
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(37), CH3CO(35); OH(7), H2O(9); OH(7)+CH3CHO(37)=H2O(9)+CH3CO(35) 2.690000e+08 1.350 -1.574 ! Library reaction: Unclassified CH3CHO+OH=CH3CO+H2O 2.350000e+10 0.730 -1.110
O2(4) + CH3CHO(37) ⇔ HO2(12) + CH3CO(35)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
234. FFCM1(-) 235. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-1.6+1.5+3.2
Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(37.56,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.6-1.1+1.8+3.2
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(39100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 40.05
S298 (cal/mol*K) = 6.34
G298 (kcal/mol) = 38.16 		H298 (kcal/mol) = 40.33
S298 (cal/mol*K) = 6.56
G298 (kcal/mol) = 38.37
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(37), CH3CO(35); O2(4), HO2(12); O2(4)+CH3CHO(37)=HO2(12)+CH3CO(35) 1.200000e+05 2.500 37.560 ! Library reaction: Unclassified CH3CHO+O2=CH3CO+HO2 3.000000e+13 0.000 39.100
HO2(12) + CH3CHO(37) ⇔ H2O2(13) + CH3CO(35)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
235. FFCM1(-) 227. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.6+4.3+4.6
Arrhenius(A=(1.3877e+06,'m^3/(mol*s)'), n=-0.112074, Ea=(43.0758,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.25717, dn = +|- 0.0302981, dEa = +|- 0.158392 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10.2,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.5+4.1+4.4
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.49
S298 (cal/mol*K) = 1.92
G298 (kcal/mol) = 1.92 		H298 (kcal/mol) = -1.85
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = -1.22
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(37), CH3CO(35); HO2(12), H2O2(13); HO2(12)+CH3CHO(37)=H2O2(13)+CH3CO(35) 4.100000e+04 2.500 10.200 ! Library reaction: Unclassified CH3CO+H2O2=CH3CHO+HO2 1.800000e+11 0.000 8.226
CH3(20) + CH3CHO(37) ⇔ CH4(3) + CH3CO(35)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
236. FFCM1(-) 233. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.5+5.2+5.6
Arrhenius(A=(2.72e+06,'cm^3/(mol*s)'), n=1.77, Ea=(5.92,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.6+5.7+6.5
Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -15.30 		H298 (kcal/mol) = -15.61
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -15.31
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(37), CH3CO(35); CH3(20), CH4(3); CH3(20)+CH3CHO(37)=CH4(3)+CH3CO(35) 2.720000e+06 1.770 5.920 ! Library reaction: Unclassified CH3+CH3CHO=CH3CO+CH4 2.000000e-06 5.600 2.460
C2H4(31) ⇔ H2(8) + H2CC(25)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
237. FFCM1(-) 248. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.5-3.6+1.6+3.9
log10(k(10 bar)/[mole,m,s]) -22.5-3.4+2.4+4.9
Lindemann(arrheniusHigh=Arrhenius(A=(3.985e+15,'s^-1'), n=0, Ea=(87.06,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.71e+16,'cm^3/(mol*s)'), n=0, Ea=(67.816,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.01})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.2-4.9+1.1+3.8
log10(k(10 bar)/[mole,m,s]) -24.1-4.7+1.6+4.4
Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 85.94
S298 (cal/mol*K) = 32.08
G298 (kcal/mol) = 76.38 		H298 (kcal/mol) = 86.59
S298 (cal/mol*K) = 31.64
G298 (kcal/mol) = 77.16
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(31), H2(8); C2H4(31), H2CC(25); C2H4(31)(+M)=H2(8)+H2CC(25)(+M) 3.985e+15 0.000 87.060 Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.01/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 3.710e+16 0.000 67.816 / ! Library reaction: Unclassified C2H4(+M)=H2+H2CC(+M) 3.200e+13 0.440 88.770 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 2.800e+51 -9.310 99.860 / TROE/ 7.345e-01 180 1.04e+03 5.42e+03 /
H(5) + C2H4(31) ⇔ C2H5(33)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
238. FFCM1(-) 249. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.4+6.4+6.0+5.4
log10(k(10 bar)/[mole,m,s]) +6.4+6.8+6.6+6.2
Troe(arrheniusHigh=Arrhenius(A=(1.232e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1.355,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.9e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5.769,'kcal/mol'), T0=(1,'K')), alpha=1.569, T3=(-9150,'K'), T1=(299,'K'), T2=(152,'K'), efficiencies={Molecule(smiles="O"): 4.92, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="N#N"): 0.86})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+6.8+6.2+5.5
log10(k(10 bar)/[mole,m,s]) +6.5+7.1+7.0+6.4
Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9147,'K'), T2=(-152.4,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -35.65
S298 (cal/mol*K) = -20.55
G298 (kcal/mol) = -29.52 		H298 (kcal/mol) = -36.29
S298 (cal/mol*K) = -20.77
G298 (kcal/mol) = -30.10
! Library reaction: FFCM1(-) ! Flux pairs: H(5), C2H5(33); C2H4(31), C2H5(33); H(5)+C2H4(31)(+M)=C2H5(33)(+M) 1.232e+09 1.463 1.355 Ar(10)/0.70/ N2/0.86/ H2O(9)/4.92/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 2.900e+39 -6.642 5.769 / TROE/ 1.569e+00 -9.15e+03 299 152 / ! Library reaction: Unclassified C2H4+H(+M)=C2H5(+M) 1.367e+09 1.463 1.355 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 2.027e+39 -6.642 5.769 / TROE/ -5.690e-01 299 9.15e+03 -152 /
H(5) + C2H4(31) ⇔ H2(8) + C2H3(30)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
239. FFCM1(-) 250. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.7+6.2+7.1
Arrhenius(A=(220.1,'cm^3/(mol*s)'), n=3.62, Ea=(11.27,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.6+5.9+6.6
Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.9, Ea=(12950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 6.57
S298 (cal/mol*K) = 7.34
G298 (kcal/mol) = 4.39 		H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 7.30
G298 (kcal/mol) = 4.81
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(31), C2H3(30); H(5), H2(8); H(5)+C2H4(31)=H2(8)+C2H3(30) 2.201000e+02 3.620 11.270 ! Library reaction: Unclassified C2H4+H=C2H3+H2 5.070000e+07 1.900 12.950
O(6) + C2H4(31) ⇔ HCO(16) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
240. FFCM1(-) 252. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.9+7.1
Arrhenius(A=(8.355e+06,'cm^3/(mol*s)'), n=1.88, Ea=(0.183,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.1+6.5+6.7
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -26.71
S298 (cal/mol*K) = 9.21
G298 (kcal/mol) = -29.46 		H298 (kcal/mol) = -26.95
S298 (cal/mol*K) = 9.07
G298 (kcal/mol) = -29.66
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(31), HCO(16); O(6), CH3(20); O(6)+C2H4(31)=HCO(16)+CH3(20) 8.355000e+06 1.880 0.183 ! Library reaction: Unclassified C2H4+O=CH3+HCO 4.800000e+06 1.830 0.220
O(6) + C2H4(31) ⇔ CH2(T)(19) + CH2O(21)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
242. FFCM1(-) 253. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.9+6.4+6.7
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.62, Ea=(0.459,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.0+5.4+5.6
Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.64
S298 (cal/mol*K) = 8.05
G298 (kcal/mol) = -7.04 		H298 (kcal/mol) = -4.28
S298 (cal/mol*K) = 7.84
G298 (kcal/mol) = -6.62
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(31), CH2O(21); O(6), CH2(T)(19); O(6)+C2H4(31)=CH2(T)(19)+CH2O(21) 1.400000e+04 2.620 0.459 ! Library reaction: Unclassified C2H4+O=CH2+CH2O 3.840000e+05 1.830 0.220
OH(7) + C2H4(31) ⇔ H2O(9) + C2H3(30)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
243. FFCM1(-) 254. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.1+6.7+7.2
Arrhenius(A=(21440,'cm^3/(mol*s)'), n=2.745, Ea=(2.216,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.6+7.1+7.5
Arrhenius(A=(1.335e+07,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -7.99
S298 (cal/mol*K) = 4.65
G298 (kcal/mol) = -9.37 		H298 (kcal/mol) = -7.68
S298 (cal/mol*K) = 4.71
G298 (kcal/mol) = -9.08
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(31), C2H3(30); OH(7), H2O(9); OH(7)+C2H4(31)=H2O(9)+C2H3(30) 2.144000e+04 2.745 2.216 ! Library reaction: Unclassified C2H4+OH=C2H3+H2O 1.335000e+07 2.000 2.500
CH3(20) + C2H4(31) ⇔ CH4(3) + C2H3(30)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
247. FFCM1(-) 261. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.8+4.3+5.1
Arrhenius(A=(6.02e+07,'cm^3/(mol*s)'), n=1.56, Ea=(16.63,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.4+5.0
Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 5.70
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = 5.23 		H298 (kcal/mol) = 6.15
S298 (cal/mol*K) = 1.66
G298 (kcal/mol) = 5.66
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(31), C2H3(30); CH3(20), CH4(3); CH3(20)+C2H4(31)=CH4(3)+C2H3(30) 6.020000e+07 1.560 16.630 ! Library reaction: Unclassified C2H4+CH3=C2H3+CH4 2.270000e+05 2.000 9.200
O2(4) + C2H4(31) ⇔ HO2(12) + C2H3(30)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
248. FFCM1(-) 264. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.4-5.3-0.9+1.3
Arrhenius(A=(7.1e+13,'cm^3/(mol*s)'), n=0, Ea=(60.01,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.9-5.7-1.2+1.0
Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(60800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 61.41
S298 (cal/mol*K) = 9.11
G298 (kcal/mol) = 58.69 		H298 (kcal/mol) = 62.09
S298 (cal/mol*K) = 9.21
G298 (kcal/mol) = 59.35
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(31), C2H3(30); O2(4), HO2(12); O2(4)+C2H4(31)=HO2(12)+C2H3(30) 7.100000e+13 0.000 60.010 ! Library reaction: Unclassified C2H4+O2=C2H3+HO2 4.220000e+13 0.000 60.800
H(5) + C2H5(33) ⇔ C2H6(32)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
249. FFCM1(-) 267. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+7.4+6.6+5.8
log10(k(10 bar)/[mole,m,s]) +8.3+7.9+7.4+6.7
Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1.58,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6.685,'kcal/mol'), T0=(1,'K')), alpha=0.842, T3=(125,'K'), T1=(2220,'K'), T2=(6880,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+7.4+6.6+5.8
log10(k(10 bar)/[mole,m,s]) +8.3+7.9+7.4+6.7
Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -101.06
S298 (cal/mol*K) = -31.82
G298 (kcal/mol) = -91.58 		H298 (kcal/mol) = -100.50
S298 (cal/mol*K) = -31.69
G298 (kcal/mol) = -91.06
! Library reaction: FFCM1(-) ! Flux pairs: H(5), C2H6(32); C2H5(33), C2H6(32); H(5)+C2H5(33)(+M)=C2H6(32)(+M) 5.210e+17 -0.990 1.580 Ar(10)/0.70/ H2O(9)/6.00/ CH4(3)/2.00/ He(11)/0.70/ CO(14)/1.50/ CO2(15)/2.00/ CH2O(21)/2.50/ C2H6(32)/3.00/ CH3OH(27)/3.00/ LOW/ 1.990e+41 -7.080 6.685 / TROE/ 8.420e-01 125 2.22e+03 6.88e+03 / ! Library reaction: Unclassified C2H5+H(+M)=C2H6(+M) 5.210e+17 -0.990 1.580 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 1.990e+41 -7.080 6.685 / TROE/ 8.422e-01 125 2.22e+03 6.88e+03 /
H(5) + C2H5(33) ⇔ H2(8) + C2H4(31)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
250. FFCM1(-) 268. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.56
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -67.65 		H298 (kcal/mol) = -67.91
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -67.07
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(33), C2H4(31); H(5), H2(8); H(5)+C2H5(33)=H2(8)+C2H4(31) 1.810000e+12 0.000 0.000 ! Library reaction: Unclassified C2H5+H=C2H4+H2 2.000000e+12 0.000 0.000
O(6) + C2H5(33) ⇔ CH2O(21) + CH3(20)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
251. FFCM1(-) 269. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.42e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.50
S298 (cal/mol*K) = 0.98
G298 (kcal/mol) = -79.79 		H298 (kcal/mol) = -78.76
S298 (cal/mol*K) = 1.10
G298 (kcal/mol) = -79.08
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(33), CH2O(21); O(6), CH3(20); O(6)+C2H5(33)=CH2O(21)+CH3(20) 4.420000e+13 0.000 0.000 ! Library reaction: Unclassified C2H5+O=CH2O+CH3 1.604000e+13 0.000 0.000
O(6) + C2H5(33) ⇔ H(5) + CH3CHO(37)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
252. FFCM1(-) 270. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.89e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.99
S298 (cal/mol*K) = -7.21
G298 (kcal/mol) = -73.84 		H298 (kcal/mol) = -75.53
S298 (cal/mol*K) = -7.05
G298 (kcal/mol) = -73.43
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(33), CH3CHO(37); O(6), H(5); O(6)+C2H5(33)=H(5)+CH3CHO(37) 5.890000e+13 0.000 0.000 ! Library reaction: Unclassified C2H5+O=CH3CHO+H 8.020000e+13 0.000 0.000
O2(4) + C2H5(33) ⇔ HO2(12) + C2H4(31)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
254. FFCM1(-) 271. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+4.8+4.9+4.9
Arrhenius(A=(1.355e+07,'cm^3/(mol*s)'), n=1.09, Ea=(-1.975,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.72
S298 (cal/mol*K) = -1.28
G298 (kcal/mol) = -13.34 		H298 (kcal/mol) = -12.81
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -12.54
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(33), C2H4(31); O2(4), HO2(12); O2(4)+C2H5(33)=HO2(12)+C2H4(31) 1.355000e+07 1.090 -1.975 ! Library reaction: Unclassified C2H5+O2=C2H4+HO2 2.000000e+10 0.000 0.000
H(5) + C2H6(32) ⇔ H2(8) + C2H5(33)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
258. FFCM1(-) 279. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.1+7.0+7.5
Arrhenius(A=(1.133e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7.53,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.1+7.0+7.5
Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -3.14
S298 (cal/mol*K) = 8.21
G298 (kcal/mol) = -5.59 		H298 (kcal/mol) = -3.70
S298 (cal/mol*K) = 8.09
G298 (kcal/mol) = -6.11
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(32), C2H5(33); H(5), H2(8); H(5)+C2H6(32)=H2(8)+C2H5(33) 1.133000e+08 1.900 7.530 ! Library reaction: Unclassified C2H6+H=C2H5+H2 1.150000e+08 1.900 7.530
O(6) + C2H6(32) ⇔ OH(7) + C2H5(33)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
259. FFCM1(-) 280. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.4+7.3+7.9
Arrhenius(A=(176300,'cm^3/(mol*s)'), n=2.8, Ea=(5.803,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.5+7.2+7.7
Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5690,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.74
S298 (cal/mol*K) = 9.86
G298 (kcal/mol) = -4.68 		H298 (kcal/mol) = -2.18
S298 (cal/mol*K) = 9.69
G298 (kcal/mol) = -5.07
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(32), C2H5(33); O(6), OH(7); O(6)+C2H6(32)=OH(7)+C2H5(33) 1.763000e+05 2.800 5.803 ! Library reaction: Unclassified C2H6+O=C2H5+OH 8.980000e+07 1.920 5.690
OH(7) + C2H6(32) ⇔ H2O(9) + C2H5(33)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
260. FFCM1(-) 281. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.8+7.2+7.5
Arrhenius(A=(9.463e+06,'cm^3/(mol*s)'), n=2, Ea=(0.994,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.7+7.2+7.5
Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(870,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.70
S298 (cal/mol*K) = 5.52
G298 (kcal/mol) = -19.34 		H298 (kcal/mol) = -18.37
S298 (cal/mol*K) = 5.50
G298 (kcal/mol) = -20.01
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(32), C2H5(33); OH(7), H2O(9); OH(7)+C2H6(32)=H2O(9)+C2H5(33) 9.463000e+06 2.000 0.994 ! Library reaction: Unclassified C2H6+OH=C2H5+H2O 3.540000e+06 2.120 0.870
CH2(S)(26) + C2H6(32) ⇔ CH3(20) + C2H5(33)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
262. FFCM1(-) 282. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.7+7.6+7.6
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.66,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.7+7.7+7.7
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = -20.09 		H298 (kcal/mol) = -19.24
S298 (cal/mol*K) = 5.42
G298 (kcal/mol) = -20.85
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(32), C2H5(33); CH2(S)(26), CH3(20); CH2(S)(26)+C2H6(32)=CH3(20)+C2H5(33) 3.300000e+13 0.000 -0.660 ! Library reaction: Unclassified C2H6+CH2*=C2H5+CH3 4.000000e+13 0.000 -0.550
CH3(20) + C2H6(32) ⇔ CH4(3) + C2H5(33)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
263. FFCM1(-) 283. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+4.1+5.7+6.5
MultiArrhenius(arrhenius=[Arrhenius(A=(5.6e+10,'cm^3/(mol*s)'), n=0, Ea=(9.42,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(8.299e+14,'cm^3/(mol*s)'), n=0, Ea=(22.26,'kcal/mol'), T0=(1,'K'))])
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.7+4.8+5.4
Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.02
S298 (cal/mol*K) = 2.43
G298 (kcal/mol) = -4.74 		H298 (kcal/mol) = -4.54
S298 (cal/mol*K) = 2.45
G298 (kcal/mol) = -5.27
! Library reaction: FFCM1(-) CH3(20)+C2H6(32)=CH4(3)+C2H5(33) 5.600000e+10 0.000 9.420 DUPLICATE ! Library reaction: FFCM1(-) CH3(20)+C2H6(32)=CH4(3)+C2H5(33) 8.299000e+14 0.000 22.260 DUPLICATE ! Library reaction: Unclassified C2H6+CH3=C2H5+CH4 6.140000e+06 1.740 10.450
O2(4) + C2H6(32) ⇔ HO2(12) + C2H5(33)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
265. FFCM1(-) 272. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8-3.5+0.2+2.1
Arrhenius(A=(6.18254e+07,'m^3/(mol*s)'), n=-0.0166116, Ea=(215.62,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.18567, dn = +|- 0.0225463, dEa = +|- 0.117867 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9-3.4+0.6+2.7
Arrhenius(A=(729000,'cm^3/(mol*s)'), n=2.5, Ea=(49.16,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 51.70
S298 (cal/mol*K) = 9.98
G298 (kcal/mol) = 48.72 		H298 (kcal/mol) = -51.40
S298 (cal/mol*K) = -10.00
G298 (kcal/mol) = -48.42
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(32), C2H5(33); O2(4), HO2(12); O2(4)+C2H6(32)=HO2(12)+C2H5(33) 7.290000e+05 2.500 49.160 ! Library reaction: Unclassified C2H5+HO2=C2H6+O2 3.000000e+11 0.000 0.000
HO2(12) + C2H6(32) ⇔ H2O2(13) + C2H5(33)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
266. FFCM1(-) 275. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.2+3.3+3.8
Arrhenius(A=(37928.6,'m^3/(mol*s)'), n=0.22665, Ea=(58.1162,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.18941, dn = +|- 0.0229631, dEa = +|- 0.120046 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.9+4.5+5.5
Arrhenius(A=(110000,'cm^3/(mol*s)'), n=2.5, Ea=(16.85,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+3.7+3.8+3.8
Arrhenius(A=(8.7e+09,'cm^3/(mol*s)'), n=0, Ea=(974,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 14.13
S298 (cal/mol*K) = 5.57
G298 (kcal/mol) = 12.47 		H298 (kcal/mol) = -12.92
S298 (cal/mol*K) = -5.57
G298 (kcal/mol) = -11.26
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(32), C2H5(33); HO2(12), H2O2(13); HO2(12)+C2H6(32)=H2O2(13)+C2H5(33) 1.100000e+05 2.500 16.850 ! Library reaction: Unclassified C2H5+H2O2=C2H6+HO2 8.700000e+09 0.000 0.974
H(5) + CH2CHO(36) ⇔ CH3CHO(37)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
283. R_Recombination 211. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(7.82867e+13,'cm^3/(mol*s)'), n=0.063, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] Euclidian distance = 0 family: R_Recombination""")
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+5.9+4.7+3.9
log10(k(10 bar)/[mole,m,s]) +7.8+6.8+5.7+4.9
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4700,'cal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7244,'K'), efficiencies={Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -96.12
S298 (cal/mol*K) = -26.29
G298 (kcal/mol) = -88.29 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: R_Recombination ! Flux pairs: CH2CHO(36), CH3CHO(37); H(5), CH3CHO(37); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN ! Total Standard Deviation in ln(k): 0.987289785558 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! Euclidian distance = 0 ! family: R_Recombination H(5)+CH2CHO(36)=CH3CHO(37) 7.828670e+13 0.063 0.000 ! Library reaction: Unclassified CH2CHO+H(+M)=CH3CHO(+M) 1.000e+14 0.000 0.000 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ C2H2(24)/3.00/ CH4(3)/2.00/ C2H4(31)/3.00/ C2H6(32)/3.00/ LOW/ 5.200e+39 -7.297 4.700 / TROE/ 5.500e-01 8.9e+03 4.35e+03 7.24e+03 /
O(6) + C2H4(31) ⇔ OH(7) + C2H3(30)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
285. H_Abstraction 251. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+0.8+3.2+4.4
Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(27.82,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 342 C2H4 + O_rad <=> HO + C2H3 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;O_atom_triplet] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.5+7.1+7.5
Arrhenius(A=(4.158e+07,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 7.97
S298 (cal/mol*K) = 8.99
G298 (kcal/mol) = 5.29 		H298 (kcal/mol) = 8.51
S298 (cal/mol*K) = 8.89
G298 (kcal/mol) = 5.86
! Template reaction: H_Abstraction ! Matched reaction 342 C2H4 + O_rad <=> HO + C2H3 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;O_atom_triplet] ! family: H_Abstraction O(6)+C2H4(31)=OH(7)+C2H3(30) 1.512000e+07 1.910 27.820 ! Library reaction: Unclassified C2H4+O=C2H3+OH 4.158000e+07 1.900 3.740
O(6) + CH2CHO(36) ⇔ OH(7) + CH2CO(29)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
286. Disproportionation 215. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 214 [CH2]CDO_r423 + O <=> HO-2 + CDCDO_p23 in Disproportionation/training This reaction matched rate rule [O_atom_triplet;Cdpri_Orad] family: Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.81
S298 (cal/mol*K) = 1.25
G298 (kcal/mol) = -67.18 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: Disproportionation ! Matched reaction 214 [CH2]CDO_r423 + O <=> HO-2 + CDCDO_p23 in Disproportionation/training ! This reaction matched rate rule [O_atom_triplet;Cdpri_Orad] ! family: Disproportionation O(6)+CH2CHO(36)=OH(7)+CH2CO(29) 2.000000e+13 0.000 4.000 ! Library reaction: Unclassified CH2CHO+O=CH2CO+OH 2.000000e+13 0.000 4.000
O2(4) + CH2CHO(36) ⇔ HO2(12) + CH2CO(29)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
292. Disproportionation 217. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 216 [CH2]CDO_r423 + O2 <=> HO2 + CDCDO_p23 in Disproportionation/training This reaction matched rate rule [O2b;Cdpri_Orad] family: Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.37
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -13.78 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: Disproportionation ! Matched reaction 216 [CH2]CDO_r423 + O2 <=> HO2 + CDCDO_p23 in Disproportionation/training ! This reaction matched rate rule [O2b;Cdpri_Orad] ! family: Disproportionation O2(4)+CH2CHO(36)=HO2(12)+CH2CO(29) 1.400000e+11 0.000 0.000 ! Library reaction: Unclassified CH2CHO+O2=CH2CO+HO2 1.400000e+11 0.000 0.000
H2O2(13) + C2H3(30) ⇔ HO2(12) + C2H4(31)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
294. H_Abstraction 197. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.2+4.2+4.1
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-0.596,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42647 C2H3 + H2O2 <=> C2H4_p23 + HO2_p1 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;O_rad/NonDeO] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.2+4.2+4.1
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.85
S298 (cal/mol*K) = -4.69
G298 (kcal/mol) = -22.45 		H298 (kcal/mol) = -23.62
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.19
! Template reaction: H_Abstraction ! Matched reaction 42647 C2H3 + H2O2 <=> C2H4_p23 + HO2_p1 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;O_rad/NonDeO] ! family: H_Abstraction H2O2(13)+C2H3(30)=HO2(12)+C2H4(31) 1.210000e+10 0.000 -0.596 ! Library reaction: Unclassified C2H3+H2O2=C2H4+HO2 1.210000e+10 0.000 -0.596
HO2(12) + C2H5(33) ⇔ H2O2(13) + C2H4(31)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
302. Disproportionation 273. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 221 C2H5 + HO2-2 <=> H2O2 + C2H4 in Disproportionation/training This reaction matched rate rule [O_rad/NonDeO;Cmethyl_Csrad] family: Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -51.29
S298 (cal/mol*K) = -5.70
G298 (kcal/mol) = -49.59 		H298 (kcal/mol) = -51.29
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -49.69
! Template reaction: Disproportionation ! Flux pairs: HO2(12), H2O2(13); C2H5(33), C2H4(31); ! Matched reaction 221 C2H5 + HO2-2 <=> H2O2 + C2H4 in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! family: Disproportionation HO2(12)+C2H5(33)=H2O2(13)+C2H4(31) 3.000000e+11 0.000 0.000 ! Library reaction: Unclassified C2H5+HO2=C2H4+H2O2 3.000000e+11 0.000 0.000
HCO(16) + C2H3(30) ⇔ CO(14) + C2H4(31)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
309. CO_Disproportionation 198. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 6 HCO + C2H3 <=> CO + C2H4 in CO_Disproportionation/training This reaction matched rate rule [Cd_pri_rad;HCO] family: CO_Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -95.16
S298 (cal/mol*K) = -9.90
G298 (kcal/mol) = -92.21 		H298 (kcal/mol) = -95.55
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -92.61
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3(30), C2H4(31); HCO(16), CO(14); ! Matched reaction 6 HCO + C2H3 <=> CO + C2H4 in CO_Disproportionation/training ! This reaction matched rate rule [Cd_pri_rad;HCO] ! family: CO_Disproportionation HCO(16)+C2H3(30)=CO(14)+C2H4(31) 9.033000e+13 0.000 0.000 ! Library reaction: Unclassified C2H3+HCO=C2H4+CO 9.033000e+13 0.000 0.000
C2H3(30) + C2H3(30) ⇔ C2H2(24) + C2H4(31)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
352. Disproportionation 209. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 212 C2H3-2 + C2H3 <=> C2H4-2 + C2H2_1 in Disproportionation/training This reaction matched rate rule [Cd_pri_rad;Cds/H2_d_Crad] family: Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.19
S298 (cal/mol*K) = -11.57
G298 (kcal/mol) = -71.74 		H298 (kcal/mol) = -76.19
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = -72.80
! Template reaction: Disproportionation ! Matched reaction 212 C2H3-2 + C2H3 <=> C2H4-2 + C2H2_1 in Disproportionation/training ! This reaction matched rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! family: Disproportionation C2H3(30)+C2H3(30)=C2H2(24)+C2H4(31) 9.600000e+11 0.000 0.000 ! Library reaction: Unclassified C2H3+C2H3=C2H2+C2H4 9.600000e+11 0.000 0.000
O(6) + C2H2(24) ⇔ OH(7) + C2H(23)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
393. H_Abstraction 156. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+3.0+4.9+5.8
Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(29.605,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42641 O_rad + C2H2 <=> OH_p23 + C2H-3 in H_Abstraction/training This reaction matched rate rule [Ct/H/NonDeC;O_atom_triplet] family: H_Abstraction Ea raised from 121.1 to 123.9 kJ/mol to match endothermicity of reaction.""")
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+3.1+5.0+5.8
Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 30.36
S298 (cal/mol*K) = 9.38
G298 (kcal/mol) = 27.56 		H298 (kcal/mol) = 30.20
S298 (cal/mol*K) = 8.38
G298 (kcal/mol) = 27.71
! Template reaction: H_Abstraction ! Matched reaction 42641 O_rad + C2H2 <=> OH_p23 + C2H-3 in H_Abstraction/training ! This reaction matched rate rule [Ct/H/NonDeC;O_atom_triplet] ! family: H_Abstraction ! Ea raised from 121.1 to 123.9 kJ/mol to match endothermicity of reaction. O(6)+C2H2(24)=OH(7)+C2H(23) 4.600000e+19 -1.410 29.605 ! Library reaction: Unclassified C2H2+O=C2H+OH 4.600000e+19 -1.410 28.950
CH3(20) + C2H4(31) ⇔ npropyl(198)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
500. R_Addition_MultipleBond 262. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.6+5.5+6.0
Arrhenius(A=(41800,'cm^3/(mol*s)'), n=2.41, Ea=(5.63,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 219 CH3 + C2H4 <=> C3H7 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-HHH] family: R_Addition_MultipleBond""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.8+4.4+4.7
Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.37
S298 (cal/mol*K) = -29.39
G298 (kcal/mol) = -14.61 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(20), C3H7(198); C2H4(31), C3H7(198); ! Matched reaction 219 CH3 + C2H4 <=> C3H7 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-HHH] ! family: R_Addition_MultipleBond CH3(20)+C2H4(31)=C3H7(198) 4.180000e+04 2.410 5.630 ! Library reaction: Unclassified C2H4+CH3=nC3H7 3.300000e+11 0.000 7.700
CH3(20) + C2H2(24) ⇔ propen1yl(195)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
505. R_Addition_MultipleBond 173. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.9+5.8+6.3
Arrhenius(A=(133800,'cm^3/(mol*s)'), n=2.41, Ea=(6.77,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2253 C2H2 + CH3 <=> C3H5-2 in R_Addition_MultipleBond/training This reaction matched rate rule [Ct-H_Ct-H;CsJ-HHH] family: R_Addition_MultipleBond""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.3+2.9+2.4
Arrhenius(A=(3.2e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(13300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -25.75
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = -17.02 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(20), C3H5(195); C2H2(24), C3H5(195); ! Matched reaction 2253 C2H2 + CH3 <=> C3H5-2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ct-H_Ct-H;CsJ-HHH] ! family: R_Addition_MultipleBond CH3(20)+C2H2(24)=C3H5(195) 1.338000e+05 2.410 6.770 ! Library reaction: Unclassified C2H2+CH3=CH3CHCH 3.200000e+35 -7.760 13.300
H(5) + propyne(2596) ⇔ propen1yl(195)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
524. R_Addition_MultipleBond 315. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.0+7.6+7.9
Arrhenius(A=(6.92e+08,'cm^3/(mol*s)'), n=1.64, Ea=(3.4,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2701 H + C3H4-4 <=> C3H5-5 in R_Addition_MultipleBond/training This reaction matched rate rule [Ct-Cs_Ct-H;HJ] family: R_Addition_MultipleBond""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+4.6+3.9+3.3
Arrhenius(A=(5.5e+28,'cm^3/(mol*s)'), n=-5.74, Ea=(4300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -32.34
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = -25.92 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(2596), C3H5(195); H(5), C3H5(195); ! Matched reaction 2701 H + C3H4-4 <=> C3H5-5 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ct-Cs_Ct-H;HJ] ! family: R_Addition_MultipleBond H(5)+C3H4(2596)=C3H5(195) 6.920000e+08 1.640 3.400 DUPLICATE ! Library reaction: Unclassified H+pC3H4=CH3CHCH 5.500000e+28 -5.740 4.300
H(5) + C3H3(4828) ⇔ propyne(2596)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
526. R_Recombination 284. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(6.398e+13,'cm^3/(mol*s)'), n=0.102, Ea=(-0.031,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 43 C3H3 + H <=> C3H4 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N- Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing] family: R_Recombination""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -92.02
S298 (cal/mol*K) = -29.06
G298 (kcal/mol) = -83.36 		H298 (kcal/mol) = -90.48
S298 (cal/mol*K) = -29.41
G298 (kcal/mol) = -81.71
! Template reaction: R_Recombination ! Flux pairs: C3H3(4828), C3H4(2596); H(5), C3H4(2596); ! Matched reaction 43 C3H3 + H <=> C3H4 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N- ! Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing] ! family: R_Recombination H(5)+C3H3(4828)=C3H4(2596) 6.398000e+13 0.102 -0.031 ! Library reaction: Unclassified C3H3+H=pC3H4 1.500000e+13 0.000 0.000
H2(8) + C3H3(4828) ⇔ H(5) + propyne(2596)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
528. H_Abstraction 317. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+0.4+2.1+3.1
Arrhenius(A=(0.213526,'m^3/(mol*s)'), n=1.75846, Ea=(79.6364,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.51809, dn = +|- 0.0552656, dEa = +|- 0.288917 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+1.7+3.4+4.4
Arrhenius(A=(3.056,'cm^3/(mol*s)'), n=3.503, Ea=(15.039,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 245 C3H3-2 + H2 <=> C3H4 + H in H_Abstraction/training This reaction matched rate rule [H2;C_rad/H2/Ct] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.9+5.7+6.1
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 12.19
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = 13.81 		H298 (kcal/mol) = -13.73
S298 (cal/mol*K) = 5.81
G298 (kcal/mol) = -15.46
! Template reaction: H_Abstraction ! Matched reaction 245 C3H3-2 + H2 <=> C3H4 + H in H_Abstraction/training ! This reaction matched rate rule [H2;C_rad/H2/Ct] ! family: H_Abstraction H2(8)+C3H3(4828)=H(5)+C3H4(2596) 3.056000e+00 3.503 15.039 ! Library reaction: Unclassified H+pC3H4=C3H3+H2 1.300000e+06 2.000 5.500
OH(7) + propyne(2596) ⇔ H2O(9) + C3H3(4828)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
529. H_Abstraction 321. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+7.0+7.3
Arrhenius(A=(12560,'cm^3/(mol*s)'), n=2.794, Ea=(0.153,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 255 C3H4 + OH <=> H2O + C3H3-2 in H_Abstraction/training This reaction matched rate rule [O_pri;C_rad/H2/Ct] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.3+6.6
Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -26.75
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -27.57 		H298 (kcal/mol) = -28.39
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = -29.35
! Template reaction: H_Abstraction ! Matched reaction 255 C3H4 + OH <=> H2O + C3H3-2 in H_Abstraction/training ! This reaction matched rate rule [O_pri;C_rad/H2/Ct] ! family: H_Abstraction OH(7)+C3H4(2596)=H2O(9)+C3H3(4828) 1.256000e+04 2.794 0.153 ! Library reaction: Unclassified OH+pC3H4=C3H3+H2O 1.000000e+06 2.000 0.100
HO2(12) + C3H3(4828) ⇔ O2(4) + propyne(2596)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
530. H_Abstraction 290. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42669 C3H3-2 + HO2_r12 <=> C3H4-3 + O2_p1 in H_Abstraction/training This reaction matched rate rule [Orad_O_H;C_rad/H2/Ct] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -42.65
S298 (cal/mol*K) = -7.22
G298 (kcal/mol) = -40.50 		H298 (kcal/mol) = -41.38
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -39.08
! Template reaction: H_Abstraction ! Matched reaction 42669 C3H3-2 + HO2_r12 <=> C3H4-3 + O2_p1 in H_Abstraction/training ! This reaction matched rate rule [Orad_O_H;C_rad/H2/Ct] ! family: H_Abstraction HO2(12)+C3H3(4828)=O2(4)+C3H4(2596) 2.500000e+12 0.000 0.000 ! Library reaction: Unclassified C3H3+HO2=O2+pC3H4 2.500000e+12 0.000 0.000
C2H(23) + propyne(2596) ⇔ C2H2(24) + C3H3(4828)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
534. H_Abstraction 322. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42677 C2H + C3H4 <=> C2H2-2 + C3H3-2_p in H_Abstraction/training This reaction matched rate rule [Ct/H/NonDeC;C_rad/H2/Ct] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -41.15
S298 (cal/mol*K) = -2.28
G298 (kcal/mol) = -40.47 		H298 (kcal/mol) = -42.41
S298 (cal/mol*K) = -0.97
G298 (kcal/mol) = -42.12
! Template reaction: H_Abstraction ! Matched reaction 42677 C2H + C3H4 <=> C2H2-2 + C3H3-2_p in H_Abstraction/training ! This reaction matched rate rule [Ct/H/NonDeC;C_rad/H2/Ct] ! family: H_Abstraction C2H(23)+C3H4(2596)=C2H2(24)+C3H3(4828) 1.000000e+13 0.000 0.000 ! Library reaction: Unclassified C2H+pC3H4=C2H2+C3H3 1.000000e+13 0.000 0.000
CH4(3) + C3H3(4828) ⇔ CH3(20) + propyne(2596)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
540. H_Abstraction 323. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+1.3+2.9+3.7
Arrhenius(A=(8.19867e+06,'m^3/(mol*s)'), n=-0.231222, Ea=(93.8793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.0955, dn = +|- 0.0120756, dEa = +|- 0.0631285 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+1.3+3.4+4.7
Arrhenius(A=(0.02864,'cm^3/(mol*s)'), n=4.34, Ea=(19.3,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 834 C3H3-2 + CH4b <=> C3H4 + CH3_p23 in H_Abstraction/training This reaction matched rate rule [C_methane;C_rad/H2/Ct] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.6+5.1+5.4
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 13.06
S298 (cal/mol*K) = 0.32
G298 (kcal/mol) = 12.97 		H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = -14.61
! Template reaction: H_Abstraction ! Matched reaction 834 C3H3-2 + CH4b <=> C3H4 + CH3_p23 in H_Abstraction/training ! This reaction matched rate rule [C_methane;C_rad/H2/Ct] ! family: H_Abstraction CH4(3)+C3H3(4828)=CH3(20)+C3H4(2596) 2.864000e-02 4.340 19.300 ! Library reaction: Unclassified CH3+pC3H4=C3H3+CH4 1.800000e+12 0.000 7.700
H(5) + propen1yl(195) ⇔ H2(8) + propyne(2596)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
546. Disproportionation 350. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 228 C3H5-4 + H <=> H2 + C3H4-3 in Disproportionation/training This reaction matched rate rule [H_rad;Cds/H/NonDe_d_Rrad] family: Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -71.87
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -71.25 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: Disproportionation ! Flux pairs: H(5), H2(8); C3H5(195), C3H4(2596); ! Matched reaction 228 C3H5-4 + H <=> H2 + C3H4-3 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cds/H/NonDe_d_Rrad] ! family: Disproportionation H(5)+C3H5(195)=H2(8)+C3H4(2596) 3.340000e+12 0.000 0.000 ! Library reaction: Unclassified CH3CHCH+H=H2+pC3H4 3.340000e+12 0.000 0.000
HCO(16) + C3H3(4828) ⇔ CO(14) + propyne(2596)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
549. CO_Disproportionation 292. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 24 HCO + C3H3-2 <=> C3H4-2 + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/Ct;HCO] family: CO_Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.40
S298 (cal/mol*K) = -8.02
G298 (kcal/mol) = -74.02 		H298 (kcal/mol) = -74.83
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -72.34
! Template reaction: CO_Disproportionation ! Flux pairs: C3H3(4828), C3H4(2596); HCO(16), CO(14); ! Matched reaction 24 HCO + C3H3-2 <=> C3H4-2 + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/Ct;HCO] ! family: CO_Disproportionation HCO(16)+C3H3(4828)=CO(14)+C3H4(2596) 2.500000e+13 0.000 0.000 ! Library reaction: Unclassified C3H3+HCO=CO+pC3H4 2.500000e+13 0.000 0.000
CH3(20) + propen1yl(195) ⇔ CH4(3) + propyne(2596)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
568. Disproportionation 356. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 229 C3H5-4 + CH3 <=> CH4 + C3H4-3 in Disproportionation/training This reaction matched rate rule [C_methyl;Cds/H/NonDe_d_Rrad] family: Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -72.74
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -70.41 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: Disproportionation ! Flux pairs: CH3(20), CH4(3); C3H5(195), C3H4(2596); ! Matched reaction 229 C3H5-4 + CH3 <=> CH4 + C3H4-3 in Disproportionation/training ! This reaction matched rate rule [C_methyl;Cds/H/NonDe_d_Rrad] ! family: Disproportionation CH3(20)+C3H5(195)=CH4(3)+C3H4(2596) 1.000000e+11 0.000 0.000 ! Library reaction: Unclassified CH3+CH3CHCH=CH4+pC3H4 1.000000e+11 0.000 0.000
H(5) + C3H3(4828) ⇔ allene(5216)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
576. R_Recombination 285. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.048e+13,'cm^3/(mol*s)'), n=0.206, Ea=(-0.173,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 44 C3H3-2 + H <=> C3H4-2 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N] family: R_Recombination""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -91.23
S298 (cal/mol*K) = -28.71
G298 (kcal/mol) = -82.68 		H298 (kcal/mol) = -89.17
S298 (cal/mol*K) = -30.58
G298 (kcal/mol) = -80.05
! Template reaction: R_Recombination ! Flux pairs: C3H3(4828), C3H4(5216); H(5), C3H4(5216); ! Matched reaction 44 C3H3-2 + H <=> C3H4-2 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N] ! family: R_Recombination H(5)+C3H3(4828)=C3H4(5216) 2.048000e+13 0.206 -0.173 ! Library reaction: Unclassified C3H3+H=aC3H4 2.500000e+12 0.000 0.000
H2(8) + C3H3(4828) ⇔ H(5) + allene(5216)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
578. H_Abstraction 302. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1-0.1+1.7+2.7
Arrhenius(A=(0.0579626,'m^3/(mol*s)'), n=1.85307, Ea=(84.6581,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.56803, dn = +|- 0.0595504, dEa = +|- 0.311317 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+1.2+3.0+4.1
Arrhenius(A=(0.07496,'cm^3/(mol*s)'), n=3.944, Ea=(16.255,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 246 C3H3 + H2 <=> C3H4-1 + H in H_Abstraction/training This reaction matched rate rule [H2;Cd_Cdd_rad/H] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.9+5.7+6.1
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 12.98
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 14.50 		H298 (kcal/mol) = -15.04
S298 (cal/mol*K) = 6.97
G298 (kcal/mol) = -17.12
! Template reaction: H_Abstraction ! Matched reaction 246 C3H3 + H2 <=> C3H4-1 + H in H_Abstraction/training ! This reaction matched rate rule [H2;Cd_Cdd_rad/H] ! family: H_Abstraction H2(8)+C3H3(4828)=H(5)+C3H4(5216) 7.496000e-02 3.944 16.255 ! Library reaction: Unclassified H+aC3H4=C3H3+H2 1.300000e+06 2.000 5.500
OH(7) + allene(5216) ⇔ H2O(9) + C3H3(4828)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
579. H_Abstraction 307. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.7+7.3+7.7
Arrhenius(A=(33830,'cm^3/(mol*s)'), n=2.802, Ea=(0.933,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 256 C3H4-1 + OH <=> H2O + C3H3 in H_Abstraction/training This reaction matched rate rule [O_pri;Cd_Cdd_rad/H] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.8+7.1
Arrhenius(A=(5.3e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.53
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = -28.25 		H298 (kcal/mol) = -29.71
S298 (cal/mol*K) = 4.38
G298 (kcal/mol) = -31.01
! Template reaction: H_Abstraction ! Matched reaction 256 C3H4-1 + OH <=> H2O + C3H3 in H_Abstraction/training ! This reaction matched rate rule [O_pri;Cd_Cdd_rad/H] ! family: H_Abstraction OH(7)+C3H4(5216)=H2O(9)+C3H3(4828) 3.383000e+04 2.802 0.933 ! Library reaction: Unclassified OH+aC3H4=C3H3+H2O 5.300000e+06 2.000 2.000
HO2(12) + C3H3(4828) ⇔ O2(4) + allene(5216)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
580. H_Abstraction 289. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42668 C3H3 + HO2_r12 <=> C3H4-2 + O2_p1 in H_Abstraction/training This reaction matched rate rule [Orad_O_H;Cd_Cdd_rad/H] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -41.86
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -39.81 		H298 (kcal/mol) = -40.06
S298 (cal/mol*K) = -8.89
G298 (kcal/mol) = -37.42
! Template reaction: H_Abstraction ! Matched reaction 42668 C3H3 + HO2_r12 <=> C3H4-2 + O2_p1 in H_Abstraction/training ! This reaction matched rate rule [Orad_O_H;Cd_Cdd_rad/H] ! family: H_Abstraction HO2(12)+C3H3(4828)=O2(4)+C3H4(5216) 3.000000e+11 0.000 0.000 ! Library reaction: Unclassified C3H3+HO2=O2+aC3H4 3.000000e+11 0.000 0.000
C2H(23) + allene(5216) ⇔ C2H2(24) + C3H3(4828)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
584. H_Abstraction 310. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42673 C2H + C3H4-1 <=> C2H2-2 + CH2CCH in H_Abstraction/training This reaction matched rate rule [Ct/H/NonDeC;Cd_Cdd_rad/H] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -41.93
S298 (cal/mol*K) = -2.63
G298 (kcal/mol) = -41.15 		H298 (kcal/mol) = -43.72
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = -43.78
! Template reaction: H_Abstraction ! Matched reaction 42673 C2H + C3H4-1 <=> C2H2-2 + CH2CCH in H_Abstraction/training ! This reaction matched rate rule [Ct/H/NonDeC;Cd_Cdd_rad/H] ! family: H_Abstraction C2H(23)+C3H4(5216)=C2H2(24)+C3H3(4828) 1.000000e+13 0.000 0.000 ! Library reaction: Unclassified C2H+aC3H4=C2H2+C3H3 1.000000e+13 0.000 0.000
CH4(3) + C3H3(4828) ⇔ CH3(20) + allene(5216)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
590. H_Abstraction 308. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+0.6+2.3+3.2
Arrhenius(A=(1.60735e+06,'m^3/(mol*s)'), n=-0.136617, Ea=(98.901,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.075, dn = +|- 0.0095742, dEa = +|- 0.0500519 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.3+3.6+4.9
Arrhenius(A=(0.0636,'cm^3/(mol*s)'), n=4.34, Ea=(20.5,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 845 C3H3 + CH4b <=> C3H4-1 + CH3_p23 in H_Abstraction/training This reaction matched rate rule [C_methane;Cd_Cdd_rad/H] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.4+5.0+5.3
Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 13.85
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = 13.65 		H298 (kcal/mol) = -15.87
S298 (cal/mol*K) = 1.34
G298 (kcal/mol) = -16.27
! Template reaction: H_Abstraction ! Matched reaction 845 C3H3 + CH4b <=> C3H4-1 + CH3_p23 in H_Abstraction/training ! This reaction matched rate rule [C_methane;Cd_Cdd_rad/H] ! family: H_Abstraction CH4(3)+C3H3(4828)=CH3(20)+C3H4(5216) 6.360000e-02 4.340 20.500 ! Library reaction: Unclassified CH3+aC3H4=C3H3+CH4 1.300000e+12 0.000 7.700
C3H3(4828) + propyne(2596) ⇔ C3H3(4828) + allene(5216)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
594. H_Abstraction 318. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.7+4.3+5.3
Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(11.5,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1244 C3H4 + C3H3 <=> C3H4-1 + C3H3-2 in H_Abstraction/training This reaction matched rate rule [C/H3/Ct;Cd_Cdd_rad/H] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.7+4.8+5.4
Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.79
S298 (cal/mol*K) = 0.35
G298 (kcal/mol) = 0.68 		H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 1.66
! Template reaction: H_Abstraction ! Matched reaction 1244 C3H4 + C3H3 <=> C3H4-1 + C3H3-2 in H_Abstraction/training ! This reaction matched rate rule [C/H3/Ct;Cd_Cdd_rad/H] ! family: H_Abstraction C3H3(4828)+C3H4(2596)=C3H3(4828)+C3H4(5216) 1.530000e-02 4.340 11.500 ! Library reaction: Unclassified C3H3+pC3H4=C3H3+aC3H4 6.140000e+06 1.740 10.450
HCO(16) + C3H3(4828) ⇔ CO(14) + allene(5216)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
595. CO_Disproportionation 291. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 23 HCO + C3H3 <=> C3H4 + CO in CO_Disproportionation/training This reaction matched rate rule [Cd_pri_rad;HCO] family: CO_Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.62
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -73.33 		H298 (kcal/mol) = -73.52
S298 (cal/mol*K) = -9.54
G298 (kcal/mol) = -70.68
! Template reaction: CO_Disproportionation ! Flux pairs: C3H3(4828), C3H4(5216); HCO(16), CO(14); ! Matched reaction 23 HCO + C3H3 <=> C3H4 + CO in CO_Disproportionation/training ! This reaction matched rate rule [Cd_pri_rad;HCO] ! family: CO_Disproportionation HCO(16)+C3H3(4828)=CO(14)+C3H4(5216) 2.500000e+13 0.000 0.000 ! Library reaction: Unclassified C3H3+HCO=CO+aC3H4 2.500000e+13 0.000 0.000
CH3(20) + C3H3(4828) ⇔ CH3CHCCH2(5248)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
625. R_Recombination 296. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+7.0+7.0
Arrhenius(A=(1.705e+09,'cm^3/(mol*s)'), n=1.07, Ea=(-2.268,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 48 CH3 + C3H3-2 <=> C4H6 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R] family: R_Recombination""")
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.1+5.8+5.2
log10(k(10 bar)/[mole,m,s]) +6.2+6.2+6.1+5.7
Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(9769.8,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -80.84
S298 (cal/mol*K) = -37.35
G298 (kcal/mol) = -69.71 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: R_Recombination ! Flux pairs: C3H3(4828), C4H6(5248); CH3(20), C4H6(5248); ! Matched reaction 48 CH3 + C3H3-2 <=> C4H6 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R] ! family: R_Recombination CH3(20)+C3H3(4828)=C4H6(5248) 1.705000e+09 1.070 -2.268 ! Library reaction: Unclassified C3H3+CH3(+M)=C4H612(+M) 1.500e+12 0.000 0.000 H2O(9)/6.00/ CO2(15)/2.00/ H2(8)/2.00/ CO(14)/1.50/ Ar(10)/0.70/ CH4(3)/2.00/ C2H6(32)/3.00/ LOW/ 2.600e+57 -11.940 9.770 / TROE/ 1.750e-01 1.34e+03 6e+04 9.77e+03 /
C2H3(30) + C2H3(30) ⇔ butadiene13(26591)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
634. R_Recombination 206. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.615e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 89 C2H3 + C2H3 <=> C4H6-4 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R] family: R_Recombination""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.3+5.6
Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12483,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -115.80
S298 (cal/mol*K) = -45.74
G298 (kcal/mol) = -102.18 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: R_Recombination ! Flux pairs: C2H3(30), S(26591); C2H3(30), S(26591); ! Matched reaction 89 C2H3 + C2H3 <=> C4H6-4 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R] ! family: R_Recombination C2H3(30)+C2H3(30)=S(26591) 3.615000e+13 0.000 0.000 ! Library reaction: Unclassified C2H3+C2H3=C4H6 1.500000e+42 -8.840 12.483
C2H2(24) + C2H3(30) ⇔ CH2CHCHCH(355)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
651. R_Addition_MultipleBond 204. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.9+6.6+7.1
Arrhenius(A=(1.168e+07,'cm^3/(mol*s)'), n=1.997, Ea=(5.452,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 196 C2H2 + C2H3 <=> C4H5-8 in R_Addition_MultipleBond/training This reaction matched rate rule [Ct-H_Ct-H;CdsJ-H] family: R_Addition_MultipleBond""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+4.1+3.4+2.7
Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -39.42
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -28.94 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(30), C4H5(355); C2H2(24), C4H5(355); ! Matched reaction 196 C2H2 + C2H3 <=> C4H5-8 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ct-H_Ct-H;CdsJ-H] ! family: R_Addition_MultipleBond C2H2(24)+C2H3(30)=C4H5(355) 1.168000e+07 1.997 5.452 ! Library reaction: Unclassified C2H2+C2H3=nC4H5 9.300000e+38 -8.760 12.000
butadiene13(26591) ⇔ H(5) + CH2CHCHCH(355)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
652. R_Recombination 477. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.6-8.1-0.7+2.8
Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123.608,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 188 C4H6-8 <=> C4H5-3 + H in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] family: R_Recombination""")
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.6-8.1-0.7+2.8
Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123608,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 111.98
S298 (cal/mol*K) = 29.93
G298 (kcal/mol) = 103.06 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: R_Recombination ! Flux pairs: S(26591), C4H5(355); S(26591), H(5); ! Matched reaction 188 C4H6-8 <=> C4H5-3 + H in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] ! family: R_Recombination S(26591)=H(5)+C4H5(355) 5.300000e+44 -8.620 123.608 ! Library reaction: Unclassified C4H6=H+nC4H5 5.300000e+44 -8.620 123.608
HCO(16) + CH2CHCHCH(355) ⇔ CO(14) + butadiene13(26591)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
653. CO_Disproportionation 454. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 28 HCO + C4H5 <=> C4H6 + CO in CO_Disproportionation/training This reaction matched rate rule [Cd_pri_rad;HCO] family: CO_Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -96.36
S298 (cal/mol*K) = -8.88
G298 (kcal/mol) = -93.72 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: CO_Disproportionation ! Matched reaction 28 HCO + C4H5 <=> C4H6 + CO in CO_Disproportionation/training ! This reaction matched rate rule [Cd_pri_rad;HCO] ! family: CO_Disproportionation HCO(16)+C4H5(355)=CO(14)+S(26591) 5.000000e+12 0.000 0.000 ! Library reaction: Unclassified HCO+nC4H5=C4H6+CO 5.000000e+12 0.000 0.000
CH3(20) + butadiene13(26591) ⇔ CH4(3) + CH2CHCHCH(355)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
656. H_Abstraction 492. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+3.3+5.0+5.8
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42720 CH3_r3 + C4H6-3 <=> CH4p + C4H5-6 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;C_methyl] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+3.3+5.0+5.8
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 6.90
S298 (cal/mol*K) = 0.54
G298 (kcal/mol) = 6.74 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Matched reaction 42720 CH3_r3 + C4H6-3 <=> CH4p + C4H5-6 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;C_methyl] ! family: H_Abstraction CH3(20)+S(26591)=CH4(3)+C4H5(355) 2.000000e+14 0.000 22.800 ! Library reaction: Unclassified C4H6+CH3=CH4+nC4H5 2.000000e+14 0.000 22.800
HO2(12) + CH2CHCHCH(355) ⇔ O2(4) + butadiene13(26591)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
661. H_Abstraction 457. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42711 C4H5 + HO2_r12 <=> C4H6-6 + O2_p1 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;O2b] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -62.61
S298 (cal/mol*K) = -8.09
G298 (kcal/mol) = -60.20 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Matched reaction 42711 C4H5 + HO2_r12 <=> C4H6-6 + O2_p1 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;O2b] ! family: H_Abstraction HO2(12)+C4H5(355)=O2(4)+S(26591) 6.000000e+11 0.000 0.000 ! Library reaction: Unclassified HO2+nC4H5=C4H6+O2 6.000000e+11 0.000 0.000
H2O2(13) + CH2CHCHCH(355) ⇔ HO2(12) + butadiene13(26591)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
663. H_Abstraction 456. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.2+4.2+4.1
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-0.596,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42710 C4H5 + H2O2 <=> C4H6-6 + HO2_p1 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;O_rad/NonDeO] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.2+4.2+4.1
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -25.05
S298 (cal/mol*K) = -3.68
G298 (kcal/mol) = -23.95 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Matched reaction 42710 C4H5 + H2O2 <=> C4H6-6 + HO2_p1 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;O_rad/NonDeO] ! family: H_Abstraction H2O2(13)+C4H5(355)=HO2(12)+S(26591) 1.210000e+10 0.000 -0.596 ! Library reaction: Unclassified H2O2+nC4H5=C4H6+HO2 1.210000e+10 0.000 -0.596
H(5) + butadiene13(26591) ⇔ H2(8) + CH2CHCHCH(355)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
666. H_Abstraction 479. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+5.0+6.4+7.1
Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12.24,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42714 H + C4H6-3 <=> H2_p + C4H5-6 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;H_rad] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+5.0+6.4+7.1
Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 7.77
S298 (cal/mol*K) = 6.32
G298 (kcal/mol) = 5.89 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Matched reaction 42714 H + C4H6-3 <=> H2_p + C4H5-6 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;H_rad] ! family: H_Abstraction H(5)+S(26591)=H2(8)+C4H5(355) 1.330000e+06 2.530 12.240 ! Library reaction: Unclassified C4H6+H=H2+nC4H5 1.330000e+06 2.530 12.240
OH(7) + butadiene13(26591) ⇔ H2O(9) + CH2CHCHCH(355)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
667. H_Abstraction 488. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.0+6.6+7.0
Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3.43,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42718 OH + C4H6-3 <=> H2O_p + C4H5-6 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;O_pri_rad] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.0+6.6+7.0
Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.78
S298 (cal/mol*K) = 3.63
G298 (kcal/mol) = -7.87 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Matched reaction 42718 OH + C4H6-3 <=> H2O_p + C4H5-6 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;O_pri_rad] ! family: H_Abstraction OH(7)+S(26591)=H2O(9)+C4H5(355) 6.200000e+06 2.000 3.430 ! Library reaction: Unclassified C4H6+OH=H2O+nC4H5 6.200000e+06 2.000 3.430
C3H3(4828) + butadiene13(26591) ⇔ allene(5216) + CH2CHCHCH(355)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
668. H_Abstraction 496. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+2.1+3.7+4.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.5,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42724 C3H3 + C4H6-3 <=> C3H4-2 + C4H5-6 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;Cd_Cdd_rad/H] family: H_Abstraction""")
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+2.1+3.7+4.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 20.75
S298 (cal/mol*K) = 1.22
G298 (kcal/mol) = 20.38 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Matched reaction 42724 C3H3 + C4H6-3 <=> C3H4-2 + C4H5-6 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;Cd_Cdd_rad/H] ! family: H_Abstraction C3H3(4828)+S(26591)=C3H4(5216)+C4H5(355) 1.000000e+13 0.000 22.500 ! Library reaction: Unclassified C3H3+C4H6=aC3H4+nC4H5 1.000000e+13 0.000 22.500
O(6) + butadiene13(26591) ⇔ OH(7) + CH2CHCHCH(355)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
671. H_Abstraction 484. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.7+5.7+6.2
Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(8.45,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42716 O_rad + C4H6-3 <=> OH_p23 + C4H5-6 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;O_atom_triplet] family: H_Abstraction Ea raised from 15.6 to 35.4 kJ/mol to match endothermicity of reaction.""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.8+6.4+6.7
Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 9.17
S298 (cal/mol*K) = 7.97
G298 (kcal/mol) = 6.79 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Matched reaction 42716 O_rad + C4H6-3 <=> OH_p23 + C4H5-6 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;O_atom_triplet] ! family: H_Abstraction ! Ea raised from 15.6 to 35.4 kJ/mol to match endothermicity of reaction. O(6)+S(26591)=OH(7)+C4H5(355) 7.500000e+06 1.900 8.450 ! Library reaction: Unclassified C4H6+O=OH+nC4H5 7.500000e+06 1.900 3.740
propen1yl(195) ⇔ propen2yl(2598)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
677. intra_H_migration 341. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0-0.8+0.6+0.8
Arrhenius(A=(2.41603e+48,'s^-1'), n=-12.7339, Ea=(210.975,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.00922, dn = +|- 0.00121496, dEa = +|- 0.00635157 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+4.4+7.7+9.3
Arrhenius(A=(3.24e+11,'s^-1'), n=0.73, Ea=(42.4,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 166 C3H5-3 <=> C3H5-4 in intra_H_migration/training This reaction matched rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd] family: intra_H_migration""")
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7-1.7-0.0+0.3
Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -3.55
S298 (cal/mol*K) = 0.53
G298 (kcal/mol) = -3.71 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: intra_H_migration ! Flux pairs: C3H5(195), C3H5(2598); ! Matched reaction 166 C3H5-3 <=> C3H5-4 in intra_H_migration/training ! This reaction matched rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd] ! family: intra_H_migration C3H5(195)=C3H5(2598) 3.240000e+11 0.730 42.400 ! Library reaction: Unclassified CH3CCH2=CH3CHCH 1.500000e+48 -12.710 53.900
H(5) + propen2yl(2598) ⇔ H2(8) + propyne(2596)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
678. Disproportionation 342. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 226 C3H5-3 + H <=> H2 + C3H4-2 in Disproportionation/training This reaction matched rate rule [H_rad;Cds/H2_d_Crad] family: Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.32
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -67.54 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: Disproportionation ! Matched reaction 226 C3H5-3 + H <=> H2 + C3H4-2 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cds/H2_d_Crad] ! family: Disproportionation H(5)+C3H5(2598)=H2(8)+C3H4(2596) 3.340000e+12 0.000 0.000 ! Library reaction: Unclassified CH3CCH2+H=H2+pC3H4 3.340000e+12 0.000 0.000
CH3(20) + propen2yl(2598) ⇔ CH4(3) + propyne(2596)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
692. Disproportionation 348. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 227 C3H5-3 + CH3 <=> CH4 + C3H4-2 in Disproportionation/training This reaction matched rate rule [C_methyl;Cds/H2_d_Crad] family: Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.19
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -66.69 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: Disproportionation ! Matched reaction 227 C3H5-3 + CH3 <=> CH4 + C3H4-2 in Disproportionation/training ! This reaction matched rate rule [C_methyl;Cds/H2_d_Crad] ! family: Disproportionation CH3(20)+C3H5(2598)=CH4(3)+C3H4(2596) 1.000000e+11 0.000 0.000 ! Library reaction: Unclassified CH3+CH3CCH2=CH4+pC3H4 1.000000e+11 0.000 0.000
H(5) + propyne(2596) ⇔ propen2yl(2598)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
695. R_Addition_MultipleBond 314. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.4+7.9+8.2
Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.64, Ea=(3.13,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2698 H + C3H4-2 <=> C3H5-4 in R_Addition_MultipleBond/training This reaction matched rate rule [Ct-H_Ct-Cs;HJ] family: R_Addition_MultipleBond""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.5+5.6+4.8
Arrhenius(A=(1.66e+47,'cm^3/(mol*s)'), n=-10.58, Ea=(13690,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -35.89
S298 (cal/mol*K) = -21.00
G298 (kcal/mol) = -29.63 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(5), C3H5(2598); C3H4(2596), C3H5(2598); ! Matched reaction 2698 H + C3H4-2 <=> C3H5-4 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ct-H_Ct-Cs;HJ] ! family: R_Addition_MultipleBond H(5)+C3H4(2596)=C3H5(2598) 1.500000e+09 1.640 3.130 ! Library reaction: Unclassified H+pC3H4=CH3CCH2 1.660000e+47 -10.580 13.690
H(5) + allene(5216) ⇔ propen2yl(2598)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
717. R_Addition_MultipleBond 304. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.3+7.7+7.9
Arrhenius(A=(4.18e+08,'cm^3/(mol*s)'), n=1.64, Ea=(1.17,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2553 H + C3H4-3 <=> C3H5-3 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Ca;HJ] family: R_Addition_MultipleBond""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.2+5.4+4.6
Arrhenius(A=(9.46e+42,'cm^3/(mol*s)'), n=-9.43, Ea=(11190,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -36.68
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = -30.32 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(5), C3H5(2598); C3H4(5216), C3H5(2598); ! Matched reaction 2553 H + C3H4-3 <=> C3H5-3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Ca;HJ] ! family: R_Addition_MultipleBond H(5)+C3H4(5216)=C3H5(2598) 4.180000e+08 1.640 1.170 ! Library reaction: Unclassified H+aC3H4=CH3CCH2 9.460000e+42 -9.430 11.190
H(5) + CH2CHCCH(28060) ⇔ CH2CHCHCH(355)
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
749. R_Addition_MultipleBond 442. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.7+7.0
Arrhenius(A=(2.642e+08,'cm^3/(mol*s)'), n=1.548, Ea=(4.546,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 195 C4H4-2 + H <=> C4H5-7 in R_Addition_MultipleBond/training This reaction matched rate rule [Ct-Cd_Ct-H;HJ] family: R_Addition_MultipleBond""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+4.9+4.0
Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -34.75
S298 (cal/mol*K) = -25.33
G298 (kcal/mol) = -27.21 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(28060), C4H5(355); H(5), C4H5(355); ! Matched reaction 195 C4H4-2 + H <=> C4H5-7 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ct-Cd_Ct-H;HJ] ! family: R_Addition_MultipleBond H(5)+S(28060)=C4H5(355) 2.642000e+08 1.548 4.546 DUPLICATE ! Library reaction: Unclassified C4H4+H=nC4H5 1.300000e+51 -11.920 16.500
H(5) + CH2CHCHCH(355) ⇔ H2(8) + CH2CHCCH(28060)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
754. Disproportionation 452. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 242 C4H5 + H <=> H2 + C4H4 in Disproportionation/training This reaction matched rate rule [H_rad;Cds/H/Deloc_d_Rrad] family: Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.45
S298 (cal/mol*K) = 1.72
G298 (kcal/mol) = -69.97 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: Disproportionation ! Matched reaction 242 C4H5 + H <=> H2 + C4H4 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cds/H/Deloc_d_Rrad] ! family: Disproportionation H(5)+C4H5(355)=H2(8)+S(28060) 1.500000e+13 0.000 0.000 ! Library reaction: Unclassified H+nC4H5=C4H4+H2 1.500000e+13 0.000 0.000
OH(7) + CH2CHCHCH(355) ⇔ H2O(9) + CH2CHCCH(28060)
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
755. Disproportionation 453. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 243 C4H5 + HO <=> H2O + C4H4 in Disproportionation/training This reaction matched rate rule [O_pri_rad;Cds/H/Deloc_d_Rrad] family: Disproportionation""")
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.01
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -83.72 		H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: Disproportionation ! Matched reaction 243 C4H5 + HO <=> H2O + C4H4 in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;Cds/H/Deloc_d_Rrad] ! family: Disproportionation OH(7)+C4H5(355)=H2O(9)+S(28060) 2.000000e+12 0.000 0.000 ! Library reaction: Unclassified OH+nC4H5=C4H4+H2O 2.000000e+12 0.000 0.000

Model 1: Unique Reactions (587)


IndexReactionFamily
7. Ar(10) + H2(8) ⇔ Ar(10) + H(5) + H(5) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.9-13.4-6.0-2.3
Arrhenius(A=(5.176e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104.39,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.61
G298 (kcal/mol) = 97.17
! Library reaction: FFCM1(-) ! Flux pairs: H2(8), H(5); Ar(10), Ar(10); Ar(10), H(5); Ar(10)+H2(8)=Ar(10)+H(5)+H(5) 5.176000e+18 -1.100 104.390
8. He(11) + H2(8) ⇔ He(11) + H(5) + H(5) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104.39,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.61
G298 (kcal/mol) = 97.17
! Library reaction: FFCM1(-) ! Flux pairs: H2(8), H(5); He(11), He(11); He(11), H(5); He(11)+H2(8)=He(11)+H(5)+H(5) 5.840000e+18 -1.100 104.390
10. Ar(10) + O(6) + O(6) ⇔ Ar(10) + O2(4) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.89e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1.788,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: FFCM1(-) ! Flux pairs: O(6), O2(4); Ar(10), Ar(10); O(6), Ar(10); Ar(10)+O(6)+O(6)=Ar(10)+O2(4) 1.890000e+13 0.000 -1.788
11. He(11) + O(6) + O(6) ⇔ He(11) + O2(4) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.89e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1.788,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: FFCM1(-) ! Flux pairs: O(6), O2(4); He(11), He(11); O(6), He(11); He(11)+O(6)+O(6)=He(11)+O2(4) 1.890000e+13 0.000 -1.788
14. H2O(9) + H2O(9) ⇔ H(5) + OH(7) + H2O(9) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.2-13.7-5.4-1.3
Arrhenius(A=(7.528e+25,'cm^3/(mol*s)'), n=-2.44, Ea=(120.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: FFCM1(-) ! Flux pairs: H2O(9), H2O(9); H2O(9), H(5); H2O(9), OH(7); H2O(9)+H2O(9)=H(5)+OH(7)+H2O(9) 7.528000e+25 -2.440 120.200
41. OH(7) + C(T)(17) ⇔ H(5) + CO(14) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -154.42
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -152.94
! Library reaction: FFCM1(-) ! Flux pairs: C(T)(17), CO(14); OH(7), H(5); OH(7)+C(T)(17)=H(5)+CO(14) 5.000000e+13 0.000 0.000
42. O2(4) + C(T)(17) ⇔ O(6) + CO(14) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.7+7.7+7.8
Arrhenius(A=(6.62e+13,'cm^3/(mol*s)'), n=0, Ea=(0.636,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -138.09
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -138.40
! Library reaction: FFCM1(-) ! Flux pairs: C(T)(17), CO(14); O2(4), O(6); O2(4)+C(T)(17)=O(6)+CO(14) 6.620000e+13 0.000 0.636
43. H(5) + CH(18) ⇔ H2(8) + C(T)(17) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.089e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.08
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -21.81
! Library reaction: FFCM1(-) ! Flux pairs: CH(18), C(T)(17); H(5), H2(8); H(5)+CH(18)=H2(8)+C(T)(17) 1.089000e+14 0.000 0.000
47. H2(8) + CH(18) ⇔ CH3(20) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+6.5+6.1+5.8
log10(k(10 bar)/[mole,m,s]) +7.7+7.3+7.0+6.7
Troe(arrheniusHigh=Arrhenius(A=(5.13e+13,'cm^3/(mol*s)'), n=0.15, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.43e+22,'cm^6/(mol^2*s)'), n=-1.6, Ea=(0,'kcal/mol'), T0=(1,'K')), alpha=0.514, T3=(152,'K'), T1=(22800,'K'), T2=(10400,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[He]"): 0.7, Molecule(smiles="[Ar]"): 0.71, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = -107.15
S298 (cal/mol*K) = -28.44
G298 (kcal/mol) = -98.68
! Library reaction: FFCM1(-) ! Flux pairs: H2(8), CH3(20); CH(18), CH3(20); H2(8)+CH(18)(+M)=CH3(20)(+M) 5.130e+13 0.150 0.000 LOW/ 2.430e+22 -1.600 0.000 / TROE/ 5.140e-01 152 2.28e+04 1.04e+04 /
50. O2(4) + CH(18) ⇔ H(5) + CO2(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.5+6.8+7.0
Arrhenius(A=(2.781e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -184.34
S298 (cal/mol*K) = -14.26
G298 (kcal/mol) = -180.09
! Library reaction: FFCM1(-) ! Flux pairs: CH(18), CO2(15); O2(4), H(5); O2(4)+CH(18)=H(5)+CO2(15) 2.781000e+08 1.430 1.200
51. O2(4) + CH(18) ⇔ OH(7) + CO(14) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.3+6.6+6.9
Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -159.77
S298 (cal/mol*K) = -1.57
G298 (kcal/mol) = -159.31
! Library reaction: FFCM1(-) ! Flux pairs: CH(18), CO(14); O2(4), OH(7); O2(4)+CH(18)=OH(7)+CO(14) 1.840000e+08 1.430 1.200
52. O2(4) + CH(18) ⇔ O(6) + H(5) + CO(14) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.5+6.8+7.0
Arrhenius(A=(2.789e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.97
S298 (cal/mol*K) = 20.38
G298 (kcal/mol) = -63.04
! Library reaction: FFCM1(-) ! Flux pairs: CH(18), CO(14); O2(4), H(5); O2(4), O(6); O2(4)+CH(18)=O(6)+H(5)+CO(14) 2.789000e+08 1.430 1.200
56. O(6) + CH2(T)(19) ⇔ H(5) + H(5) + CO(14) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.24
S298 (cal/mol*K) = 16.85
G298 (kcal/mol) = -80.26
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), CO(14); O(6), H(5); O(6), H(5); O(6)+CH2(T)(19)=H(5)+H(5)+CO(14) 8.000000e+13 0.000 0.000
61. O2(4) + CH2(T)(19) ⇔ H(5) + OH(7) + CO(14) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.3+6.3
Arrhenius(A=(2.643e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -58.91
S298 (cal/mol*K) = 22.85
G298 (kcal/mol) = -65.73
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), CO(14); O2(4), H(5); O2(4), OH(7); O2(4)+CH2(T)(19)=H(5)+OH(7)+CO(14) 2.643000e+12 0.000 1.000
63. O2(4) + CH2(T)(19) ⇔ O(6) + CH2O(21) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.15
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -58.66
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), CH2O(21); O2(4), O(6); O2(4)+CH2(T)(19)=O(6)+CH2O(21) 1.600000e+12 0.000 1.000
64. O2(4) + CH2(T)(19) ⇔ H2(8) + CO2(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.2
Arrhenius(A=(1.836e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -187.68
S298 (cal/mol*K) = -13.43
G298 (kcal/mol) = -183.68
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), CO2(15); O2(4), H2(8); O2(4)+CH2(T)(19)=H2(8)+CO2(15) 1.836000e+12 0.000 1.000
65. O2(4) + CH2(T)(19) ⇔ H2O(9) + CO(14) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.5+5.6+5.6
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -177.68
S298 (cal/mol*K) = -3.44
G298 (kcal/mol) = -176.65
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), CO(14); O2(4), H2O(9); O2(4)+CH2(T)(19)=H2O(9)+CO(14) 5.200000e+11 0.000 1.000
66. C(T)(17) + CH2(T)(19) ⇔ H(5) + C2H(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -77.09
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = -76.15
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), C2H(23); C(T)(17), H(5); C(T)(17)+CH2(T)(19)=H(5)+C2H(23) 5.000000e+13 0.000 0.000
68. CH2(T)(19) + CH2(T)(19) ⇔ H(5) + H(5) + C2H2(24) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.9+6.7+7.1
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(10.989,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.27
S298 (cal/mol*K) = 9.29
G298 (kcal/mol) = -31.04
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), C2H2(24); CH2(T)(19), H(5); CH2(T)(19), H(5); CH2(T)(19)+CH2(T)(19)=H(5)+H(5)+C2H2(24) 2.000000e+14 0.000 10.989
69. CH2(T)(19) + CH2(T)(19) ⇔ H2(8) + H2CC(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.6+7.5+7.9
Arrhenius(A=(1.6e+15,'cm^3/(mol*s)'), n=0, Ea=(11.944,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -88.70
S298 (cal/mol*K) = -8.94
G298 (kcal/mol) = -86.04
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(19), H2CC(25); CH2(T)(19), H2(8); CH2(T)(19)+CH2(T)(19)=H2(8)+H2CC(25) 1.600000e+15 0.000 11.944
72. He(11) + CH2(S)(26) ⇔ He(11) + CH2(T)(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.7+6.7
Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(0.755,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(26), CH2(T)(19); He(11), He(11); He(11)+CH2(S)(26)=He(11)+CH2(T)(19) 6.620000e+12 0.000 0.755
74. O(6) + CH2(S)(26) ⇔ H(5) + H(5) + CO(14) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.22
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -89.67
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(26), CO(14); O(6), H(5); O(6), H(5); O(6)+CH2(S)(26)=H(5)+H(5)+CO(14) 3.000000e+13 0.000 0.000
77. O2(4) + CH2(S)(26) ⇔ O2(4) + CH2(T)(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.13e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(26), CH2(T)(19); O2(4), O2(4); O2(4)+CH2(S)(26)=O2(4)+CH2(T)(19) 3.130000e+13 0.000 0.000
80. H2O(9) + CH2(S)(26) ⇔ H2(8) + CH2O(21) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.7+5.4+5.1
Arrhenius(A=(6.67e+21,'cm^3/(mol*s)'), n=-3.134, Ea=(3.3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.90
S298 (cal/mol*K) = -6.89
G298 (kcal/mol) = -68.85
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(26), CH2O(21); H2O(9), H2(8); H2O(9)+CH2(S)(26)=H2(8)+CH2O(21) 6.670000e+21 -3.134 3.300
81. H2O2(13) + CH2(S)(26) ⇔ OH(7) + CH3O(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(1.29e+14,'cm^3/(mol*s)'), n=-0.138, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.70
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = -55.92
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(26), CH3O(28); H2O2(13), OH(7); H2O2(13)+CH2(S)(26)=OH(7)+CH3O(28) 1.290000e+14 -0.138 0.000
93. CH2(T)(19) + CH2O(21) ⇔ HCO(16) + CH3(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.3+6.1+6.6
Arrhenius(A=(0.074,'cm^3/(mol*s)'), n=4.21, Ea=(1.12,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.07
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -22.41
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(21), HCO(16); CH2(T)(19), CH3(20); CH2(T)(19)+CH2O(21)=HCO(16)+CH3(20) 7.400000e-02 4.210 1.120
94. CH2(S)(26) + CH2O(21) ⇔ HCO(16) + CH3(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.2+7.2+7.2
Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -31.05
S298 (cal/mol*K) = 2.59
G298 (kcal/mol) = -31.83
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(21), HCO(16); CH2(S)(26), CH3(20); CH2(S)(26)+CH2O(21)=HCO(16)+CH3(20) 1.330000e+13 0.000 -0.550
95. CH2O(21) + C2H(23) ⇔ HCO(16) + C2H2(24) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5400,'cm^3/(mol*s)'), n=2.81, Ea=(5.862,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -44.74
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -43.97
! Library reaction: FFCM1(-) ! Flux pairs: C2H(23), C2H2(24); CH2O(21), HCO(16); CH2O(21)+C2H(23)=HCO(16)+C2H2(24) 5.400000e+03 2.810 5.862
96. CH2O(21) + C2H3(30) ⇔ HCO(16) + C2H4(31) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5400,'cm^3/(mol*s)'), n=2.81, Ea=(5.862,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.35
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = -21.70
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(30), C2H4(31); CH2O(21), HCO(16); CH2O(21)+C2H3(30)=HCO(16)+C2H4(31) 5.400000e+03 2.810 5.862
99. O(6) + CH3(20) ⇔ H(5) + H2(8) + CO(14) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.384e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.95
S298 (cal/mol*K) = 20.86
G298 (kcal/mol) = -75.17
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), CO(14); O(6), H(5); O(6), H2(8); O(6)+CH3(20)=H(5)+H2(8)+CO(14) 2.384000e+13 0.000 0.000
103. OH(7) + CH3(20) ⇔ H2(8) + CH2O(21) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.1+6.1+6.1
Arrhenius(A=(2.735e+09,'cm^3/(mol*s)'), n=0.734, Ea=(-2.177,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.18
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -68.10
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), CH2O(21); OH(7), H2(8); OH(7)+CH3(20)=H2(8)+CH2O(21) 2.735000e+09 0.734 -2.177
108. C(T)(17) + CH3(20) ⇔ H(5) + C2H2(24) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -99.76
S298 (cal/mol*K) = -6.86
G298 (kcal/mol) = -97.71
! Library reaction: FFCM1(-) ! Flux pairs: CH3(20), C2H2(24); C(T)(17), H(5); C(T)(17)+CH3(20)=H(5)+C2H2(24) 5.000000e+13 0.000 0.000
125. CH3(20) + CH3O(28) ⇔ CH2O(21) + CH4(3) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.02
S298 (cal/mol*K) = -4.22
G298 (kcal/mol) = -82.76
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(28), CH2O(21); CH3(20), CH4(3); CH3(20)+CH3O(28)=CH2O(21)+CH4(3) 2.400000e+13 0.000 0.000
126. CO(14) + CH3O(28) ⇔ CO2(15) + CH3(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.4+5.2+5.6
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(11,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.52
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = -36.29
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(28), CO2(15); CO(14), CH3(20); CO(14)+CH3O(28)=CO2(15)+CH3(20) 6.000000e+12 0.000 11.000
135. CH3(20) + CH2OH(34) ⇔ CH2O(21) + CH4(3) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = -73.16
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(34), CH2O(21); CH3(20), CH4(3); CH3(20)+CH2OH(34)=CH2O(21)+CH4(3) 2.400000e+13 0.000 0.000
150. O2(4) + CH3OH(27) ⇔ HO2(12) + CH2OH(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-3.0+0.5+2.4
Arrhenius(A=(358000,'cm^3/(mol*s)'), n=2.27, Ea=(42.76,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 47.38
S298 (cal/mol*K) = 6.59
G298 (kcal/mol) = 45.42
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH2OH(34); O2(4), HO2(12); O2(4)+CH3OH(27)=HO2(12)+CH2OH(34) 3.580000e+05 2.270 42.760
151. HO2(12) + CH3OH(27) ⇔ H2O2(13) + CH2OH(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.3+3.9+4.9
Arrhenius(A=(2.28e-05,'cm^3/(mol*s)'), n=5.06, Ea=(10.213,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 9.82
S298 (cal/mol*K) = 2.17
G298 (kcal/mol) = 9.17
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH2OH(34); HO2(12), H2O2(13); HO2(12)+CH3OH(27)=H2O2(13)+CH2OH(34) 2.280000e-05 5.060 10.213
152. HO2(12) + CH3OH(27) ⇔ H2O2(13) + CH3O(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+1.3+3.2+4.4
Arrhenius(A=(0.0334,'cm^3/(mol*s)'), n=4.12, Ea=(16.233,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 18.29
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = 18.77
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH3O(28); HO2(12), H2O2(13); HO2(12)+CH3OH(27)=H2O2(13)+CH3O(28) 3.340000e-02 4.120 16.233
153. CH(18) + CH3OH(27) ⇔ CH2O(21) + CH3(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.2+6.8+6.6
Arrhenius(A=(9.04e+18,'cm^3/(mol*s)'), n=-1.93, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -85.07
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -84.41
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH2O(21); CH(18), CH3(20); CH(18)+CH3OH(27)=CH2O(21)+CH3(20) 9.040000e+18 -1.930 0.000
154. CH2(T)(19) + CH3OH(27) ⇔ CH3(20) + CH2OH(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.6+5.3
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7.175,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.75
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -13.99
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH2OH(34); CH2(T)(19), CH3(20); CH2(T)(19)+CH3OH(27)=CH3(20)+CH2OH(34) 3.200000e+01 3.200 7.175
155. CH2(T)(19) + CH3OH(27) ⇔ CH3(20) + CH3O(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+2.9+4.0+4.6
Arrhenius(A=(14.5,'cm^3/(mol*s)'), n=3.1, Ea=(6.94,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.27
S298 (cal/mol*K) = -2.96
G298 (kcal/mol) = -4.39
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH3O(28); CH2(T)(19), CH3(20); CH2(T)(19)+CH3OH(27)=CH3(20)+CH3O(28) 1.450000e+01 3.100 6.940
156. CH2(S)(26) + CH3OH(27) ⇔ CH3(20) + CH3O(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.25
S298 (cal/mol*K) = -1.53
G298 (kcal/mol) = -13.80
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH3O(28); CH2(S)(26), CH3(20); CH2(S)(26)+CH3OH(27)=CH3(20)+CH3O(28) 7.000000e+12 0.000 -0.550
157. CH2(S)(26) + CH3OH(27) ⇔ CH3(20) + CH2OH(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.4+7.4
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.73
S298 (cal/mol*K) = 2.24
G298 (kcal/mol) = -23.40
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(27), CH2OH(34); CH2(S)(26), CH3(20); CH2(S)(26)+CH3OH(27)=CH3(20)+CH2OH(34) 2.000000e+13 0.000 -0.550
160. CH3OH(27) + C2H(23) ⇔ CH2OH(34) + C2H2(24) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -36.41
S298 (cal/mol*K) = -2.91
G298 (kcal/mol) = -35.54
! Library reaction: FFCM1(-) ! Flux pairs: C2H(23), C2H2(24); CH3OH(27), CH2OH(34); CH3OH(27)+C2H(23)=CH2OH(34)+C2H2(24) 6.000000e+12 0.000 0.000
161. CH3OH(27) + C2H(23) ⇔ CH3O(28) + C2H2(24) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.94
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -25.95
! Library reaction: FFCM1(-) ! Flux pairs: C2H(23), C2H2(24); CH3OH(27), CH3O(28); CH3OH(27)+C2H(23)=CH3O(28)+C2H2(24) 1.200000e+12 0.000 0.000
162. CH3OH(27) + C2H3(30) ⇔ CH2OH(34) + C2H4(31) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.6+5.3
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7.175,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.02
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = -13.27
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(30), C2H4(31); CH3OH(27), CH2OH(34); CH3OH(27)+C2H3(30)=CH2OH(34)+C2H4(31) 3.200000e+01 3.200 7.175
163. CH3OH(27) + C2H3(30) ⇔ CH3O(28) + C2H4(31) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+2.9+4.0+4.6
Arrhenius(A=(14.5,'cm^3/(mol*s)'), n=3.1, Ea=(6.94,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.55
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = -3.68
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(30), C2H4(31); CH3OH(27), CH3O(28); CH3OH(27)+C2H3(30)=CH3O(28)+C2H4(31) 1.450000e+01 3.100 6.940
171. O(6) + HCCO(22) ⇔ CO2(15) + CH(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.3+7.3
Arrhenius(A=(2.95e+13,'cm^3/(mol*s)'), n=0, Ea=(1.113,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.78
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = -52.99
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(22), CO2(15); O(6), CH(18); O(6)+HCCO(22)=CO2(15)+CH(18) 2.950000e+13 0.000 1.113
191. O(6) + CH2CO(29) ⇔ HCO(16) + HCO(16) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.3+5.4+5.4
Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1.351,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.56
S298 (cal/mol*K) = 10.91
G298 (kcal/mol) = -30.81
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(29), HCO(16); O(6), HCO(16); O(6)+CH2CO(29)=HCO(16)+HCO(16) 3.610000e+11 0.000 1.351
192. O(6) + CH2CO(29) ⇔ CO(14) + CH2O(21) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.3+5.4+5.4
Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1.351,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -100.37
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -101.32
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(29), CH2O(21); O(6), CO(14); O(6)+CH2CO(29)=CO(14)+CH2O(21) 3.610000e+11 0.000 1.351
194. OH(7) + CH2CO(29) ⇔ CO2(15) + CH3(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.1+6.0+5.9
Arrhenius(A=(6.8e+11,'cm^3/(mol*s)'), n=0, Ea=(-1.013,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.15
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -54.91
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(29), CO2(15); OH(7), CH3(20); OH(7)+CH2CO(29)=CO2(15)+CH3(20) 6.800000e+11 0.000 -1.013
195. OH(7) + CH2CO(29) ⇔ CO(14) + CH2OH(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.2+6.2+6.1
Arrhenius(A=(1.01e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.013,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.10
S298 (cal/mol*K) = 3.74
G298 (kcal/mol) = -28.21
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(29), CH2OH(34); OH(7), CO(14); OH(7)+CH2CO(29)=CO(14)+CH2OH(34) 1.010000e+12 0.000 -1.013
196. CH(18) + CH2CO(29) ⇔ CO(14) + C2H3(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.45e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -85.81
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -86.30
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(29), C2H3(30); CH(18), CO(14); CH(18)+CH2CO(29)=CO(14)+C2H3(30) 1.450000e+14 0.000 0.000
202. OH(7) + C2H3(30) ⇔ HCO(16) + CH3(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -34.68
S298 (cal/mol*K) = 0.21
G298 (kcal/mol) = -34.75
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(30), HCO(16); OH(7), CH3(20); OH(7)+C2H3(30)=HCO(16)+CH3(20) 6.000000e+12 0.000 0.000
203. OH(7) + C2H3(30) ⇔ H(5) + CH3CO(35) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -30.18
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = -27.63
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(30), CH3CO(35); OH(7), H(5); OH(7)+C2H3(30)=H(5)+CH3CO(35) 3.000000e+12 0.000 0.000
213. O(6) + CH2CHO(36) ⇔ H(5) + CO2(15) + CH2(T)(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.46
S298 (cal/mol*K) = 24.70
G298 (kcal/mol) = -19.82
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(36), CO2(15); O(6), H(5); O(6), CH2(T)(19); O(6)+CH2CHO(36)=H(5)+CO2(15)+CH2(T)(19) 1.580000e+14 0.000 0.000
215. OH(7) + CH2CHO(36) ⇔ HCO(16) + CH2OH(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.71
S298 (cal/mol*K) = 5.89
G298 (kcal/mol) = -8.47
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(36), CH2OH(34); OH(7), HCO(16); OH(7)+CH2CHO(36)=HCO(16)+CH2OH(34) 3.010000e+13 0.000 0.000
225. O2(4) + CH3CO(35) ⇔ HO2(12) + CH2CO(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.4+4.4+4.4
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.67
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -6.52
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(35), CH2CO(29); O2(4), HO2(12); O2(4)+CH3CO(35)=HO2(12)+CH2CO(29) 2.300000e+10 0.000 0.000
226. CH3(20) + CH3CO(35) ⇔ CH4(3) + CH2CO(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -62.39
S298 (cal/mol*K) = -8.07
G298 (kcal/mol) = -59.98
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(35), CH2CO(29); CH3(20), CH4(3); CH3(20)+CH3CO(35)=CH4(3)+CH2CO(29) 6.080000e+12 0.000 0.000
227. CH3CHO(37) ⇔ CO(14) + CH4(3) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.7-2.4+3.2+5.3
log10(k(10 bar)/[mole,m,s]) -20.7-2.4+3.6+6.1
Lindemann(arrheniusHigh=Arrhenius(A=(5.44e+21,'s^-1'), n=-1.74, Ea=(86.364,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+58,'cm^3/(mol*s)'), n=-11.3, Ea=(95.922,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CO"): 3.0, Molecule(smiles="C"): 2.0}, comment="""Warning: SRI parameters from chemkin file ignored on import.""")
H298 (kcal/mol) = -4.55
S298 (cal/mol*K) = 28.62
G298 (kcal/mol) = -13.08
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(37), CO(14); CH3CHO(37), CH4(3); ! Warning: SRI parameters from chemkin file ignored on import. CH3CHO(37)(+M)=CO(14)+CH4(3)(+M) 5.440e+21 -1.740 86.364 LOW/ 2.290e+58 -11.300 95.922 /
229. H(5) + CH3CHO(37) ⇔ H2(8) + CH2CHO(36) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.3+6.6+6.9
Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2.405,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.09
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -8.89
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(37), CH2CHO(36); H(5), H2(8); H(5)+CH3CHO(37)=H2(8)+CH2CHO(36) 2.050000e+09 1.160 2.405
231. O(6) + CH3CHO(37) ⇔ OH(7) + CH2CHO(36) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.1+6.2+6.3
Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1.808,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.69
S298 (cal/mol*K) = 4.34
G298 (kcal/mol) = -7.98
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(37), CH2CHO(36); O(6), OH(7); O(6)+CH3CHO(37)=OH(7)+CH2CHO(36) 2.920000e+12 0.000 1.808
241. O(6) + C2H4(31) ⇔ H(5) + CH2CHO(36) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.3+6.5
Arrhenius(A=(3.7e+09,'cm^3/(mol*s)'), n=0.907, Ea=(0.839,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.51
S298 (cal/mol*K) = -1.47
G298 (kcal/mol) = -15.07
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(31), CH2CHO(36); O(6), H(5); O(6)+C2H4(31)=H(5)+CH2CHO(36) 3.700000e+09 0.907 0.839
244. OH(7) + C2H4(31) ⇔ CH2O(21) + CH3(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+3.8+4.3+4.6
Arrhenius(A=(178000,'cm^3/(mol*s)'), n=1.68, Ea=(2.06,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.34
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -13.05
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(31), CH2O(21); OH(7), CH3(20); OH(7)+C2H4(31)=CH2O(21)+CH3(20) 1.780000e+05 1.680 2.060
245. OH(7) + C2H4(31) ⇔ H(5) + CH3CHO(37) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.7+6.2
MultiArrhenius(arrhenius=[Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=3.91, Ea=(1.723,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(319000,'cm^3/(mol*s)'), n=2.19, Ea=(5.256,'kcal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -8.82
S298 (cal/mol*K) = -5.81
G298 (kcal/mol) = -7.09
! Library reaction: FFCM1(-) OH(7)+C2H4(31)=H(5)+CH3CHO(37) 2.380000e-02 3.910 1.723 DUPLICATE ! Library reaction: FFCM1(-) OH(7)+C2H4(31)=H(5)+CH3CHO(37) 3.190000e+05 2.190 5.256 DUPLICATE
253. O(6) + C2H5(33) ⇔ OH(7) + C2H4(31) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(2.94e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -67.16
S298 (cal/mol*K) = -1.40
G298 (kcal/mol) = -66.74
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(33), C2H4(31); O(6), OH(7); O(6)+C2H5(33)=OH(7)+C2H4(31) 2.940000e+13 0.000 0.000
255. CH3(20) + C2H5(33) ⇔ CH4(3) + C2H4(31) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.43
S298 (cal/mol*K) = -8.83
G298 (kcal/mol) = -66.80
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(33), C2H4(31); CH3(20), CH4(3); CH3(20)+C2H5(33)=CH4(3)+C2H4(31) 9.000000e+11 0.000 0.000
256. CH2O(21) + C2H5(33) ⇔ HCO(16) + C2H6(32) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.81, Ea=(5.86,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.64
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = -11.73
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(33), C2H6(32); CH2O(21), HCO(16); CH2O(21)+C2H5(33)=HCO(16)+C2H6(32) 5.500000e+03 2.810 5.860
257. CH3OH(27) + C2H5(33) ⇔ CH2OH(34) + C2H6(32) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.6+5.3
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7.175,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -3.30
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(33), C2H6(32); CH3OH(27), CH2OH(34); CH3OH(27)+C2H5(33)=CH2OH(34)+C2H6(32) 3.200000e+01 3.200 7.175
261. CH(18) + C2H6(32) ⇔ CH3(20) + C2H4(31) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.077e+14,'cm^3/(mol*s)'), n=0, Ea=(-0.262,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.65
S298 (cal/mol*K) = 0.32
G298 (kcal/mol) = -74.74
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(32), C2H4(31); CH(18), CH3(20); CH(18)+C2H6(32)=CH3(20)+C2H4(31) 1.077000e+14 0.000 -0.262
267. H2(8) + CH2(S)(26) ⇔ CH4(3) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+0.5+1.3+1.7
Arrhenius(A=(2.10847e+11,'cm^3/(mol*s)'), n=-0.668, Ea=(12.867,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [carbene;H2] + [carbene-HH;R_H] for rate rule [carbene-HH;H2] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -120.35
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(26), CH4(3); H2(8), CH4(3); ! Estimated using average of templates [carbene;H2] + [carbene-HH;R_H] for rate rule [carbene-HH;H2] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene H2(8)+CH2(S)(26)=CH4(3) 2.108471e+11 -0.668 12.867
268. O(6) + OH(7) ⇔ HO2(12) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(1.23145e+10,'cm^3/(mol*s)'), n=0.968, Ea=(-0.479,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;O_birad] for rate rule [O_pri_rad;O_birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -65.70
S298 (cal/mol*K) = -27.84
G298 (kcal/mol) = -57.40
! Template reaction: Birad_R_Recombination ! Flux pairs: OH(7), HO2(12); O(6), HO2(12); ! Estimated using template [O_rad;O_birad] for rate rule [O_pri_rad;O_birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination O(6)+OH(7)=HO2(12) 1.231447e+10 0.968 -0.479
269. H(5) + HO2(12) ⇔ H2O2(13) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.8+7.9
Arrhenius(A=(5.25069e+09,'cm^3/(mol*s)'), n=1.273, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -86.93
S298 (cal/mol*K) = -26.25
G298 (kcal/mol) = -79.11
! Template reaction: R_Recombination ! Flux pairs: HO2(12), H2O2(13); H(5), H2O2(13); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard ! Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(5)+HO2(12)=H2O2(13) 5.250690e+09 1.273 0.000
270. H(5) + C(T)(17) ⇔ CH(18) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -81.12
S298 (cal/mol*K) = -19.35
G298 (kcal/mol) = -75.36
! Template reaction: Birad_R_Recombination ! Flux pairs: H(5), CH(18); C(T)(17), CH(18); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(5)+C(T)(17)=CH(18) 1.000000e+13 0.000 0.000
271. O(6) + C2H(23) ⇔ HCCO(22) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.9
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Ct_rad;O_birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -152.86
S298 (cal/mol*K) = -31.33
G298 (kcal/mol) = -143.53
! Template reaction: Birad_R_Recombination ! Flux pairs: C2H(23), HCCO(22); O(6), HCCO(22); ! Estimated using template [Y_rad;O_birad] for rate rule [Ct_rad;O_birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination O(6)+C2H(23)=HCCO(22) 1.298065e+09 1.068 -2.091
272. H(5) + CH(18) ⇔ CH2(S)(26) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.2+8.2+8.2
Arrhenius(A=(5.37e+13,'cm^3/(mol*s)'), n=0.154, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O Total Standard Deviation in ln(k): 6.12580189805 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -91.88
S298 (cal/mol*K) = -25.86
G298 (kcal/mol) = -84.17
! Template reaction: R_Recombination ! Flux pairs: CH(18), CH2(S)(26); H(5), CH2(S)(26); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O Total Standard Deviation in ln(k): 6.12580189805 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(5)+CH(18)=CH2(S)(26) 5.370000e+13 0.154 0.000
273. O(6) + CH3(20) ⇔ CH3O(28) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.9
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_methyl;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -89.85
S298 (cal/mol*K) = -30.50
G298 (kcal/mol) = -80.76
! Template reaction: Birad_R_Recombination ! Flux pairs: CH3(20), CH3O(28); O(6), CH3O(28); ! Estimated using template [Y_rad;O_birad] for rate rule [C_methyl;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(6)+CH3(20)=CH3O(28) 1.298065e+09 1.068 -2.091
274. CH2OH(34) ⇔ CH3O(28) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+4.3+7.1+8.6
Arrhenius(A=(25600,'s^-1'), n=2.36, Ea=(33.1,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 345 CH3O <=> CH3O-2 in intra_H_migration/training This reaction matched rate rule [R2H_S;O_rad_out;Cs_H_out_2H] family: intra_H_migration""")
H298 (kcal/mol) = 8.47
S298 (cal/mol*K) = -3.77
G298 (kcal/mol) = 9.60
! Template reaction: intra_H_migration ! Flux pairs: CH2OH(34), CH3O(28); ! Matched reaction 345 CH3O <=> CH3O-2 in intra_H_migration/training ! This reaction matched rate rule [R2H_S;O_rad_out;Cs_H_out_2H] ! family: intra_H_migration CH2OH(34)=CH3O(28) 2.560000e+04 2.360 33.100
275. H(5) + HCCO(22) ⇔ CH2CO(29) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.1
Arrhenius(A=(1.1386e+13,'cm^3/(mol*s)'), n=0.309, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R Total Standard Deviation in ln(k): 6.45665544921 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -106.19
S298 (cal/mol*K) = -28.59
G298 (kcal/mol) = -97.67
! Template reaction: R_Recombination ! Flux pairs: HCCO(22), CH2CO(29); H(5), CH2CO(29); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R Total ! Standard Deviation in ln(k): 6.45665544921 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R] ! Euclidian distance = 0 ! family: R_Recombination H(5)+HCCO(22)=CH2CO(29) 1.138600e+13 0.309 0.000
276. CH2(S)(26) + CH4(3) ⇔ C2H6(32) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(1.74695e+12,'cm^3/(mol*s)'), n=0.189, Ea=(-0.354,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [carbene-HH;Cs_H] for rate rule [carbene-HH;C_methane] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -104.75
S298 (cal/mol*K) = -34.94
G298 (kcal/mol) = -94.34
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(26), C2H6(32); CH4(3), C2H6(32); ! Estimated using template [carbene-HH;Cs_H] for rate rule [carbene-HH;C_methane] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,2_Insertion_carbene CH2(S)(26)+CH4(3)=C2H6(32) 1.746952e+12 0.189 -0.354
277. CH2(T)(19) + CH3(20) ⇔ C2H5(33) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(1.04989e+12,'cm^3/(mol*s)'), n=0.418, Ea=(-0.453,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -99.79
S298 (cal/mol*K) = -33.95
G298 (kcal/mol) = -89.67
! Template reaction: Birad_R_Recombination ! Flux pairs: CH3(20), C2H5(33); CH2(T)(19), C2H5(33); ! Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination CH2(T)(19)+CH3(20)=C2H5(33) 1.049894e+12 0.418 -0.453
278. OH(7) + CH2(T)(19) ⇔ CH2OH(34) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(1.23145e+10,'cm^3/(mol*s)'), n=0.968, Ea=(-0.479,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -106.01
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = -96.36
! Template reaction: Birad_R_Recombination ! Flux pairs: OH(7), CH2OH(34); CH2(T)(19), CH2OH(34); ! Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination OH(7)+CH2(T)(19)=CH2OH(34) 1.231447e+10 0.968 -0.479
279. H(5) + CH2CO(29) ⇔ CH3CO(35) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.6+7.1+7.4
Arrhenius(A=(2.30046e+08,'cm^3/(mol*s)'), n=1.61, Ea=(2.627,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 186 H + C2H2O-2 <=> C2H3O in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Ck;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -42.70
S298 (cal/mol*K) = -21.31
G298 (kcal/mol) = -36.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2CO(29), CH3CO(35); H(5), CH3CO(35); ! Matched reaction 186 H + C2H2O-2 <=> C2H3O in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Ck;HJ] ! family: R_Addition_MultipleBond H(5)+CH2CO(29)=CH3CO(35) 2.300458e+08 1.610 2.627
280. CH2CHO(36) ⇔ CH3CO(35) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+4.5+7.4+9.0
Arrhenius(A=(17481.2,'s^-1'), n=2.561, Ea=(33.816,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_2H;XH_out] for rate rule [R2H_S;C_rad_out_2H;CO_H_out] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = -6.70
S298 (cal/mol*K) = 1.88
G298 (kcal/mol) = -7.26
! Template reaction: intra_H_migration ! Flux pairs: CH2CHO(36), CH3CO(35); ! Estimated using template [R2H_S;C_rad_out_2H;XH_out] for rate rule [R2H_S;C_rad_out_2H;CO_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration CH2CHO(36)=CH3CO(35) 1.748116e+04 2.561 33.816
281. HCO(16) + CH2(T)(19) ⇔ CH2CHO(36) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(1.04989e+12,'cm^3/(mol*s)'), n=0.418, Ea=(-0.453,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_pri_rad;Birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -99.30
S298 (cal/mol*K) = -38.30
G298 (kcal/mol) = -87.89
! Template reaction: Birad_R_Recombination ! Flux pairs: HCO(16), CH2CHO(36); CH2(T)(19), CH2CHO(36); ! Estimated using template [Y_rad;Birad] for rate rule [CO_pri_rad;Birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination HCO(16)+CH2(T)(19)=CH2CHO(36) 1.049894e+12 0.418 -0.453
282. O(6) + C2H3(30) ⇔ CH2CHO(36) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.9
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -126.29
S298 (cal/mol*K) = -32.41
G298 (kcal/mol) = -116.63
! Template reaction: Birad_R_Recombination ! Flux pairs: C2H3(30), CH2CHO(36); O(6), CH2CHO(36); ! Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(6)+C2H3(30)=CH2CHO(36) 1.298065e+09 1.068 -2.091
284. OH(7) + CH2(T)(19) ⇔ O(6) + CH3(20) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.4+4.0+4.4
Arrhenius(A=(340423,'cm^3/(mol*s)'), n=1.61, Ea=(4.377,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;CH2_triplet] for rate rule [OH_rad_H;CH2_triplet] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.69
S298 (cal/mol*K) = -5.67
G298 (kcal/mol) = -6.00
! Template reaction: H_Abstraction ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;CH2_triplet] for rate rule [OH_rad_H;CH2_triplet] ! Euclidian distance = 2.0 ! family: H_Abstraction OH(7)+CH2(T)(19)=O(6)+CH3(20) 3.404229e+05 1.610 4.377
287. H(5) + CH3CO(35) ⇔ H2(8) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.5+7.5
Arrhenius(A=(4.89273e+12,'cm^3/(mol*s)'), n=0.25, Ea=(-0.148,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_COrad] + [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -61.51
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -60.83
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cmethyl_COrad] + [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation H(5)+CH3CO(35)=H2(8)+CH2CO(29) 4.892727e+12 0.250 -0.148
288. OH(7) + C2H5(33) ⇔ H2O(9) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training This reaction matched rate rule [O_pri_rad;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -83.12
S298 (cal/mol*K) = -5.74
G298 (kcal/mol) = -81.41
! Template reaction: Disproportionation ! Flux pairs: OH(7), H2O(9); C2H5(33), C2H4(31); ! Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;Cmethyl_Csrad] ! family: Disproportionation OH(7)+C2H5(33)=H2O(9)+C2H4(31) 7.230000e+13 0.000 0.000
289. OH(7) + CH3CHO(37) ⇔ H2O(9) + CH2CHO(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.8+7.2+7.3
Arrhenius(A=(8.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5.313,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 238 CH3CHO_r1 + OH <=> CH2CHO_p + H2O_p in H_Abstraction/training This reaction matched rate rule [O_pri;C_rad/H2/CO] family: H_Abstraction""")
H298 (kcal/mol) = -22.64
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -22.64
! Template reaction: H_Abstraction ! Matched reaction 238 CH3CHO_r1 + OH <=> CH2CHO_p + H2O_p in H_Abstraction/training ! This reaction matched rate rule [O_pri;C_rad/H2/CO] ! family: H_Abstraction OH(7)+CH3CHO(37)=H2O(9)+CH2CHO(36) 8.500000e+13 0.000 5.313
290. H2O2(13) + CH2(T)(19) ⇔ HO2(12) + CH3(20) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.4+7.1+7.4
Arrhenius(A=(1.926e+07,'cm^3/(mol*s)'), n=2, Ea=(4,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Y_1centerbirad] for rate rule [H2O2;CH2_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -23.57
S298 (cal/mol*K) = -1.37
G298 (kcal/mol) = -23.16
! Template reaction: H_Abstraction ! Estimated using template [H2O2;Y_1centerbirad] for rate rule [H2O2;CH2_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(13)+CH2(T)(19)=HO2(12)+CH3(20) 1.926000e+07 2.000 4.000
291. H2O2(13) + C2H(23) ⇔ HO2(12) + C2H2(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.0+4.8+5.3
Arrhenius(A=(359252,'cm^3/(mol*s)'), n=1.943, Ea=(6.483,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Y_rad] for rate rule [H2O2;Ct_rad/Ct] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -46.23
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -44.72
! Template reaction: H_Abstraction ! Estimated using template [H2O2;Y_rad] for rate rule [H2O2;Ct_rad/Ct] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(13)+C2H(23)=HO2(12)+C2H2(24) 3.592520e+05 1.943 6.483
293. H2O2(13) + HCCO(22) ⇔ HO2(12) + CH2CO(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+4.6+4.6+4.7
Arrhenius(A=(3.52851e+07,'cm^3/(mol*s)'), n=0.897, Ea=(-1.454,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.25
S298 (cal/mol*K) = -2.34
G298 (kcal/mol) = -18.55
! Template reaction: H_Abstraction ! Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(13)+HCCO(22)=HO2(12)+CH2CO(29) 3.528507e+07 0.897 -1.454
295. HO2(12) + CH3CHO(37) ⇔ H2O2(13) + CH2CHO(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+2.0+3.7+4.5
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(23.248,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 240 CH3CHO_r1 + HO2_r3 <=> CH2CHO_p + H2O2_p13 in H_Abstraction/training This reaction matched rate rule [C/H3/CO;O_rad/NonDeO] family: H_Abstraction""")
H298 (kcal/mol) = 9.19
S298 (cal/mol*K) = 0.04
G298 (kcal/mol) = 9.17
! Template reaction: H_Abstraction ! Matched reaction 240 CH3CHO_r1 + HO2_r3 <=> CH2CHO_p + H2O2_p13 in H_Abstraction/training ! This reaction matched rate rule [C/H3/CO;O_rad/NonDeO] ! family: H_Abstraction HO2(12)+CH3CHO(37)=H2O2(13)+CH2CHO(36) 1.100000e+13 0.000 23.248
296. HO2(12) + HCO(16) ⇔ H2O2(13) + CO(14) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(2.355,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -71.32
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = -69.77
! Template reaction: CO_Disproportionation ! Flux pairs: HO2(12), H2O2(13); HCO(16), CO(14); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation HO2(12)+HCO(16)=H2O2(13)+CO(14) 1.240000e+23 -3.290 2.355
297. HO2(12) + CH2OH(34) ⇔ H2O2(13) + CH2O(21) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 67 HO2-2 + CH3O <=> H2O2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeO;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -57.40
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = -55.95
! Template reaction: Disproportionation ! Flux pairs: HO2(12), H2O2(13); CH2OH(34), CH2O(21); ! Matched reaction 67 HO2-2 + CH3O <=> H2O2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeO;O_Csrad] ! family: Disproportionation HO2(12)+CH2OH(34)=H2O2(13)+CH2O(21) 1.210000e+13 0.000 0.000
298. HO2(12) + CH3O(28) ⇔ H2O2(13) + CH2O(21) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cmethyl_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -65.87
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -65.55
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;Cmethyl_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HO2(12)+CH3O(28)=H2O2(13)+CH2O(21) 9.000000e+11 0.000 0.000
299. HO2(12) + C2H3(30) ⇔ H2O2(13) + C2H2(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -51.34
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = -49.29
! Template reaction: Disproportionation ! Flux pairs: HO2(12), H2O2(13); C2H3(30), C2H2(24); ! Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HO2(12)+C2H3(30)=H2O2(13)+C2H2(24) 2.800000e+04 2.690 -1.610
300. HO2(12) + CH3CO(35) ⇔ H2O2(13) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cmethyl_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -44.24
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = -42.77
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;Cmethyl_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HO2(12)+CH3CO(35)=H2O2(13)+CH2CO(29) 9.000000e+11 0.000 0.000
301. HO2(12) + CH2CHO(36) ⇔ H2O2(13) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.4+6.6+6.7
Arrhenius(A=(1.46482e+08,'cm^3/(mol*s)'), n=1.345, Ea=(-0.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -50.94
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -50.03
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HO2(12)+CH2CHO(36)=H2O2(13)+CH2CO(29) 1.464815e+08 1.345 -0.800
303. HCO(16) + CH2(T)(19) ⇔ CO(14) + CH3(20) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;HCO] for rate rule [CH2_triplet;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -94.88
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -92.92
! Template reaction: CO_Disproportionation ! Flux pairs: CH2(T)(19), CH3(20); HCO(16), CO(14); ! Estimated using template [Y_1centerbirad;HCO] for rate rule [CH2_triplet;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(16)+CH2(T)(19)=CO(14)+CH3(20) 3.010000e+13 0.000 0.000
304. HCO(16) + HCO(16) ⇔ CO(14) + CH2O(21) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training This reaction matched rate rule [CO_pri_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -72.81
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -70.51
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(16), CH2O(21); HCO(16), CO(14); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;HCO] ! family: CO_Disproportionation HCO(16)+HCO(16)=CO(14)+CH2O(21) 1.800000e+13 0.000 0.000
305. HCO(16) + C2H(23) ⇔ CO(14) + C2H2(24) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;HCO] for rate rule [Ct_rad/Ct;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -117.55
S298 (cal/mol*K) = -10.29
G298 (kcal/mol) = -114.48
! Template reaction: CO_Disproportionation ! Flux pairs: C2H(23), C2H2(24); HCO(16), CO(14); ! Estimated using template [Y_rad;HCO] for rate rule [Ct_rad/Ct;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(16)+C2H(23)=CO(14)+C2H2(24) 1.000000e+13 0.000 0.000
306. HCO(16) + CH3O(28) ⇔ CO(14) + CH3OH(27) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.61
S298 (cal/mol*K) = -3.61
G298 (kcal/mol) = -88.54
! Template reaction: CO_Disproportionation ! Flux pairs: CH3O(28), CH3OH(27); HCO(16), CO(14); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;HCO] ! family: CO_Disproportionation HCO(16)+CH3O(28)=CO(14)+CH3OH(27) 9.030000e+13 0.000 0.000
307. HCO(16) + CH2OH(34) ⇔ CO(14) + CH3OH(27) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/O;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -81.14
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -78.94
! Template reaction: CO_Disproportionation ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;HCO] ! family: CO_Disproportionation HCO(16)+CH2OH(34)=CO(14)+CH3OH(27) 1.000000e+13 0.000 0.000
308. HCO(16) + HCCO(22) ⇔ CO(14) + CH2CO(29) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 6 used for Cd_pri_rad;HCO Exact match found for rate rule [Cd_pri_rad;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -90.57
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -88.32
! Template reaction: CO_Disproportionation ! Flux pairs: HCCO(22), CH2CO(29); HCO(16), CO(14); ! From training reaction 6 used for Cd_pri_rad;HCO ! Exact match found for rate rule [Cd_pri_rad;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(16)+HCCO(22)=CO(14)+CH2CO(29) 9.033000e+13 0.000 0.000
310. HCO(16) + C2H5(33) ⇔ CO(14) + C2H6(32) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/Cs;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = -10.77
G298 (kcal/mol) = -82.24
! Template reaction: CO_Disproportionation ! Flux pairs: C2H5(33), C2H6(32); HCO(16), CO(14); ! Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/Cs;HCO] ! family: CO_Disproportionation HCO(16)+C2H5(33)=CO(14)+C2H6(32) 4.300000e+13 0.000 0.000
311. HCO(16) + CH2CHO(36) ⇔ CO(14) + CH3CHO(37) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.38305e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;HCO] for rate rule [C_rad/H2/CO;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -80.51
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -78.94
! Template reaction: CO_Disproportionation ! Flux pairs: CH2CHO(36), CH3CHO(37); HCO(16), CO(14); ! Estimated using template [C_pri_rad;HCO] for rate rule [C_rad/H2/CO;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation HCO(16)+CH2CHO(36)=CO(14)+CH3CHO(37) 2.383046e+13 0.000 0.000
312. HCO(16) + CH3CO(35) ⇔ CO(14) + CH3CHO(37) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -73.81
S298 (cal/mol*K) = -7.13
G298 (kcal/mol) = -71.68
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(16)+CH3CO(35)=CO(14)+CH3CHO(37) 1.800000e+13 0.000 0.000
313. CH2(T)(19) + CH2OH(34) ⇔ CH2O(21) + CH3(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 55 CH2 + CH3O <=> CH3 + CH2O in Disproportionation/training This reaction matched rate rule [CH2_triplet;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -80.96
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -79.11
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(19), CH3(20); CH2OH(34), CH2O(21); ! Matched reaction 55 CH2 + CH3O <=> CH3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CH2_triplet;O_Csrad] ! family: Disproportionation CH2(T)(19)+CH2OH(34)=CH2O(21)+CH3(20) 1.210000e+12 0.000 0.000
314. CH2(T)(19) + CH3O(28) ⇔ CH2O(21) + CH3(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -89.44
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = -88.71
! Template reaction: Disproportionation ! Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2(T)(19)+CH3O(28)=CH2O(21)+CH3(20) 9.030000e+13 0.000 0.000
315. CH2(T)(19) + C2H3(30) ⇔ CH3(20) + C2H2(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.7+7.7
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.91
S298 (cal/mol*K) = -8.25
G298 (kcal/mol) = -72.45
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(19), CH3(20); C2H3(30), C2H2(24); ! Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2(T)(19)+C2H3(30)=CH3(20)+C2H2(24) 1.000000e+14 0.000 2.390
316. CH2(T)(19) + CH3CO(35) ⇔ CH3(20) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.80
S298 (cal/mol*K) = -6.31
G298 (kcal/mol) = -65.92
! Template reaction: Disproportionation ! Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2(T)(19)+CH3CO(35)=CH3(20)+CH2CO(29) 9.030000e+13 0.000 0.000
317. CH2(T)(19) + CH2CHO(36) ⇔ CH3(20) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4.03965e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.50
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -73.18
! Template reaction: Disproportionation ! Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2(T)(19)+CH2CHO(36)=CH3(20)+CH2CO(29) 4.039648e+12 0.000 0.000
318. CH3(20) + CH2CO(29) ⇔ CH4(3) + HCCO(22) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.7+5.4
Arrhenius(A=(14.26,'cm^3/(mol*s)'), n=3.317, Ea=(6.61,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 251 used for Cd_Cdd/H2;C_methyl Exact match found for rate rule [Cd_Cdd/H2;C_methyl] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 1.11
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = 1.34
! Template reaction: H_Abstraction ! From training reaction 251 used for Cd_Cdd/H2;C_methyl ! Exact match found for rate rule [Cd_Cdd/H2;C_methyl] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3(20)+CH2CO(29)=CH4(3)+HCCO(22) 1.426000e+01 3.317 6.610
319. CH2(T)(19) + C2H5(33) ⇔ CH3(20) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 3 CH2 + C2H5 <=> CH3 + C2H4 in Disproportionation/training This reaction matched rate rule [CH2_triplet;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -74.85
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -72.75
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(19), CH3(20); C2H5(33), C2H4(31); ! Matched reaction 3 CH2 + C2H5 <=> CH3 + C2H4 in Disproportionation/training ! This reaction matched rate rule [CH2_triplet;Cmethyl_Csrad] ! family: Disproportionation CH2(T)(19)+C2H5(33)=CH3(20)+C2H4(31) 9.030000e+13 0.000 0.000
320. CH3(20) + CH3CHO(37) ⇔ CH4(3) + CH2CHO(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.7+4.9+5.7
Arrhenius(A=(2.15642,'cm^3/(mol*s)'), n=3.696, Ea=(7.947,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/OneDe;C_methyl] + [C/H3/CO;C_methyl-H_or_Val7-3] for rate rule [C/H3/CO;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.96
S298 (cal/mol*K) = -3.09
G298 (kcal/mol) = -8.04
! Template reaction: H_Abstraction ! Estimated using average of templates [C/H3/OneDe;C_methyl] + [C/H3/CO;C_methyl-H_or_Val7-3] for rate rule [C/H3/CO;C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3(20)+CH3CHO(37)=CH4(3)+CH2CHO(36) 2.156420e+00 3.696 7.947
321. HO2(12) + CH2(T)(19) ⇔ O2(4) + CH3(20) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.4+5.7+5.8
Arrhenius(A=(2.6093e+09,'cm^3/(mol*s)'), n=0.805, Ea=(2.188,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;CH2_triplet] + [Orad_O_H;Y_1centerbirad] for rate rule [Orad_O_H;CH2_triplet] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -61.13
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -59.41
! Template reaction: H_Abstraction ! Estimated using average of templates [X_H;CH2_triplet] + [Orad_O_H;Y_1centerbirad] for rate rule [Orad_O_H;CH2_triplet] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(12)+CH2(T)(19)=O2(4)+CH3(20) 2.609302e+09 0.805 2.188
322. HCO(16) + CH2OH(34) ⇔ CH2O(21) + CH2O(21) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training This reaction matched rate rule [CO_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -58.89
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -56.69
! Template reaction: Disproportionation ! Flux pairs: HCO(16), CH2O(21); CH2OH(34), CH2O(21); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;O_Csrad] ! family: Disproportionation HCO(16)+CH2OH(34)=CH2O(21)+CH2O(21) 1.810000e+14 0.000 0.000
323. HCO(16) + CH3O(28) ⇔ CH2O(21) + CH2O(21) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.10739e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.37
S298 (cal/mol*K) = -3.62
G298 (kcal/mol) = -66.29
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(16)+CH3O(28)=CH2O(21)+CH2O(21) 1.107391e+14 0.000 0.000
324. HCO(16) + C2H3(30) ⇔ CH2O(21) + C2H2(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.84
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -50.03
! Template reaction: Disproportionation ! Flux pairs: HCO(16), C2H2(24); C2H3(30), CH2O(21); ! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(16)+C2H3(30)=CH2O(21)+C2H2(24) 2.000000e+13 0.000 0.000
325. CH2OH(34) + C2H(23) ⇔ CH2O(21) + C2H2(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.61e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 0 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training This reaction matched rate rule [Ct_rad/Ct;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -103.63
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -100.67
! Template reaction: Disproportionation ! Matched reaction 0 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [Ct_rad/Ct;O_Csrad] ! family: Disproportionation CH2OH(34)+C2H(23)=CH2O(21)+C2H2(24) 3.610000e+13 0.000 0.000
326. CH3O(28) + C2H(23) ⇔ CH2O(21) + C2H2(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -112.10
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -110.26
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+C2H(23)=CH2O(21)+C2H2(24) 1.083000e+13 0.000 0.000
327. CH2OH(34) + CH2OH(34) ⇔ CH2O(21) + CH3OH(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -67.22
S298 (cal/mol*K) = -7.03
G298 (kcal/mol) = -65.12
! Template reaction: Disproportionation ! Flux pairs: CH2OH(34), CH3OH(27); CH2OH(34), CH2O(21); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;O_Csrad] ! family: Disproportionation CH2OH(34)+CH2OH(34)=CH2O(21)+CH3OH(27) 4.820000e+12 0.000 0.000
328. CH2OH(34) + CH3O(28) ⇔ CH2O(21) + CH3OH(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.69
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -74.72
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;O_Csrad] ! family: Disproportionation CH2OH(34)+CH3O(28)=CH2O(21)+CH3OH(27) 2.410000e+13 0.000 0.000 DUPLICATE
329. CH2OH(34) + CH3O(28) ⇔ CH2O(21) + CH3OH(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -75.69
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -74.72
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] ! family: Disproportionation CH2OH(34)+CH3O(28)=CH2O(21)+CH3OH(27) 2.410000e+13 0.000 0.000 DUPLICATE
330. CH3O(28) + CH3O(28) ⇔ CH2O(21) + CH3OH(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cmethyl_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.17
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = -84.32
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;Cmethyl_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+CH3O(28)=CH2O(21)+CH3OH(27) 9.000000e+11 0.000 0.000
331. CH2O(21) + CH3O(28) ⇔ HCO(16) + CH3OH(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.4+4.6+4.7
Arrhenius(A=(1.02e+11,'cm^3/(mol*s)'), n=0, Ea=(2.98,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 368 CH2O + CH3O-2 <=> CH4O-2 + HCO_r3 in H_Abstraction/training This reaction matched rate rule [CO_pri;O_rad/NonDeC] family: H_Abstraction""")
H298 (kcal/mol) = -16.80
S298 (cal/mol*K) = 4.12
G298 (kcal/mol) = -18.03
! Template reaction: H_Abstraction ! Matched reaction 368 CH2O + CH3O-2 <=> CH4O-2 + HCO_r3 in H_Abstraction/training ! This reaction matched rate rule [CO_pri;O_rad/NonDeC] ! family: H_Abstraction CH2O(21)+CH3O(28)=HCO(16)+CH3OH(27) 1.020000e+11 0.000 2.980
332. HCO(16) + CH3CO(35) ⇔ CH2O(21) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.09556e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_COrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_COrad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -45.73
S298 (cal/mol*K) = -7.46
G298 (kcal/mol) = -43.51
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cmethyl_COrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_COrad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(16)+CH3CO(35)=CH2O(21)+CH2CO(29) 1.095563e+14 0.000 0.000
333. HCO(16) + CH2CHO(36) ⇔ CH2O(21) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.43
S298 (cal/mol*K) = -5.58
G298 (kcal/mol) = -50.77
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(16)+CH2CHO(36)=CH2O(21)+CH2CO(29) 1.810000e+14 0.000 0.000
334. CH2OH(34) + HCCO(22) ⇔ CH2O(21) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -76.65
S298 (cal/mol*K) = -7.20
G298 (kcal/mol) = -74.51
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(34)+HCCO(22)=CH2O(21)+CH2CO(29) 3.010000e+13 0.000 0.000
335. CH3O(28) + HCCO(22) ⇔ CH2O(21) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -85.13
S298 (cal/mol*K) = -3.44
G298 (kcal/mol) = -84.10
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+HCCO(22)=CH2O(21)+CH2CO(29) 4.560000e+14 -0.700 0.000
336. HCO(16) + C2H5(33) ⇔ CH2O(21) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.7+7.7
Arrhenius(A=(5.97286e+14,'cm^3/(mol*s)'), n=-0.34, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -52.78
S298 (cal/mol*K) = -8.22
G298 (kcal/mol) = -50.33
! Template reaction: Disproportionation ! Flux pairs: HCO(16), C2H4(31); C2H5(33), CH2O(21); ! Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(16)+C2H5(33)=CH2O(21)+C2H4(31) 5.972864e+14 -0.340 0.000
337. CH2OH(34) + C2H3(30) ⇔ CH2O(21) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 63 CH3O + C2H3-2 <=> C2H4-2 + CH2O in Disproportionation/training This reaction matched rate rule [Cd_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -81.24
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -78.40
! Template reaction: Disproportionation ! Matched reaction 63 CH3O + C2H3-2 <=> C2H4-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [Cd_pri_rad;O_Csrad] ! family: Disproportionation CH2OH(34)+C2H3(30)=CH2O(21)+C2H4(31) 3.010000e+13 0.000 0.000
338. CH3O(28) + C2H3(30) ⇔ CH2O(21) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -89.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -87.99
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+C2H3(30)=CH2O(21)+C2H4(31) 4.560000e+14 -0.700 0.000
339. CH2OH(34) + C2H5(33) ⇔ CH2O(21) + C2H6(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 58 CH3O + C2H5-2 <=> C2H6 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/Cs;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -71.53
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -68.42
! Template reaction: Disproportionation ! Flux pairs: C2H5(33), C2H6(32); CH2OH(34), CH2O(21); ! Matched reaction 58 CH3O + C2H5-2 <=> C2H6 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/Cs;O_Csrad] ! family: Disproportionation CH2OH(34)+C2H5(33)=CH2O(21)+C2H6(32) 2.410000e+12 0.000 0.000
340. CH3O(28) + C2H5(33) ⇔ CH2O(21) + C2H6(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -80.00
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -78.02
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+C2H5(33)=CH2O(21)+C2H6(32) 6.900000e+13 -0.350 0.000
341. CH2O(21) + CH2CHO(36) ⇔ HCO(16) + CH3CHO(37) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.4+4.7+5.4
Arrhenius(A=(18.3616,'cm^3/(mol*s)'), n=3.375, Ea=(9.06,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.69
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = -8.43
! Template reaction: H_Abstraction ! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(21)+CH2CHO(36)=HCO(16)+CH3CHO(37) 1.836164e+01 3.375 9.060
342. CH2OH(34) + CH2CHO(36) ⇔ CH2O(21) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -66.59
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -65.13
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2OH(34)+CH2CHO(36)=CH2O(21)+CH3CHO(37) 5.946310e+12 0.000 0.000
343. CH2OH(34) + CH3CO(35) ⇔ CH2O(21) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -59.89
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -57.87
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(34)+CH3CO(35)=CH2O(21)+CH3CHO(37) 1.810000e+14 0.000 0.000
344. CH3O(28) + CH2CHO(36) ⇔ CH2O(21) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -75.06
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -74.72
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+CH2CHO(36)=CH2O(21)+CH3CHO(37) 3.450974e+13 -0.233 -0.043
345. CH3O(28) + CH3CO(35) ⇔ CH2O(21) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.25841e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Orad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -68.36
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -67.46
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cmethyl_Orad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+CH3CO(35)=CH2O(21)+CH3CHO(37) 2.258406e+13 0.000 0.000
346. CH2OH(34) + C2H3(30) ⇔ CH3OH(27) + C2H2(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -61.16
S298 (cal/mol*K) = -9.05
G298 (kcal/mol) = -58.46
! Template reaction: Disproportionation ! Flux pairs: CH2OH(34), CH3OH(27); C2H3(30), C2H2(24); ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(34)+C2H3(30)=CH3OH(27)+C2H2(24) 4.000000e+13 0.000 0.000
347. CH3O(28) + C2H3(30) ⇔ CH3OH(27) + C2H2(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.64
S298 (cal/mol*K) = -5.29
G298 (kcal/mol) = -68.06
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(28)+C2H3(30)=CH3OH(27)+C2H2(24) 2.800000e+04 2.690 -1.610
348. C2H(23) + CH3CO(35) ⇔ C2H2(24) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -90.47
S298 (cal/mol*K) = -10.02
G298 (kcal/mol) = -87.48
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H(23)+CH3CO(35)=C2H2(24)+CH2CO(29) 1.083000e+13 0.000 0.000
349. C2H(23) + CH2CHO(36) ⇔ C2H2(24) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.30423e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.17
S298 (cal/mol*K) = -8.14
G298 (kcal/mol) = -94.74
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H(23)+CH2CHO(36)=C2H2(24)+CH2CO(29) 6.304228e+12 0.000 0.000
350. HCCO(22) + C2H3(30) ⇔ C2H2(24) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.59
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = -67.85
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCCO(22)+C2H3(30)=C2H2(24)+CH2CO(29) 9.600000e+11 0.000 0.000
351. C2H(23) + C2H5(33) ⇔ C2H2(24) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 12 C2H + C2H5 <=> C2H2 + C2H4 in Disproportionation/training This reaction matched rate rule [Ct_rad/Ct;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -97.52
S298 (cal/mol*K) = -10.78
G298 (kcal/mol) = -94.31
! Template reaction: Disproportionation ! Flux pairs: C2H(23), C2H4(31); C2H5(33), C2H2(24); ! Matched reaction 12 C2H + C2H5 <=> C2H2 + C2H4 in Disproportionation/training ! This reaction matched rate rule [Ct_rad/Ct;Cmethyl_Csrad] ! family: Disproportionation C2H(23)+C2H5(33)=C2H2(24)+C2H4(31) 1.083000e+13 0.000 0.000
353. C2H3(30) + C2H5(33) ⇔ C2H2(24) + C2H6(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.47
S298 (cal/mol*K) = -12.45
G298 (kcal/mol) = -61.76
! Template reaction: Disproportionation ! Flux pairs: C2H5(33), C2H6(32); C2H3(30), C2H2(24); ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(30)+C2H5(33)=C2H2(24)+C2H6(32) 4.000000e+13 0.000 0.000
354. C2H3(30) + CH2CHO(36) ⇔ C2H2(24) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -60.53
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -58.47
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(30)+CH2CHO(36)=C2H2(24)+CH3CHO(37) 4.000000e+13 0.000 0.000
355. C2H3(30) + CH3CO(35) ⇔ C2H2(24) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -53.83
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = -51.21
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(30)+CH3CO(35)=C2H2(24)+CH3CHO(37) 2.000000e+13 0.000 0.000
356. O2(4) + C2H2(24) ⇔ HO2(12) + C2H(23) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.0-10.8-4.8-1.7
Arrhenius(A=(2.42e+13,'cm^3/(mol*s)'), n=0, Ea=(83.344,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 351 C2H2 + O2 <=> HO2_r12 + C2H in H_Abstraction/training This reaction matched rate rule [Ct/H/NonDeC;O2b] family: H_Abstraction Ea raised from 311.8 to 348.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.79
S298 (cal/mol*K) = 9.50
G298 (kcal/mol) = 80.96
! Template reaction: H_Abstraction ! Matched reaction 351 C2H2 + O2 <=> HO2_r12 + C2H in H_Abstraction/training ! This reaction matched rate rule [Ct/H/NonDeC;O2b] ! family: H_Abstraction ! Ea raised from 311.8 to 348.7 kJ/mol to match endothermicity of reaction. O2(4)+C2H2(24)=HO2(12)+C2H(23) 2.420000e+13 0.000 83.344
357. CH2OH(34) + CH3CO(35) ⇔ CH3OH(27) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -54.06
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -51.94
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2OH(34)+CH3CO(35)=CH3OH(27)+CH2CO(29) 8.670000e+12 0.000 0.000
358. CH2OH(34) + CH2CHO(36) ⇔ CH3OH(27) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.1+4.6+4.8
Arrhenius(A=(2.85070e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -60.76
S298 (cal/mol*K) = -5.23
G298 (kcal/mol) = -59.20
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CH2OH(34)+CH2CHO(36)=CH3OH(27)+CH2CO(29) 2.850705e+11 0.000 6.000
359. CH3O(28) + CH3CO(35) ⇔ CH3OH(27) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cmethyl_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -62.53
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -61.54
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;Cmethyl_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+CH3CO(35)=CH3OH(27)+CH2CO(29) 9.000000e+11 0.000 0.000
360. CH3O(28) + CH2CHO(36) ⇔ CH3OH(27) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.23
S298 (cal/mol*K) = -1.46
G298 (kcal/mol) = -68.80
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3O(28)+CH2CHO(36)=CH3OH(27)+CH2CO(29) 2.410000e+13 0.000 0.000
361. CH2OH(34) + C2H5(33) ⇔ CH3OH(27) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 8 CH3O-2 + C2H5 <=> CH4O + C2H4 in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -61.11
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -58.76
! Template reaction: Disproportionation ! Flux pairs: CH2OH(34), CH3OH(27); C2H5(33), C2H4(31); ! Matched reaction 8 CH3O-2 + C2H5 <=> CH4O + C2H4 in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Csrad] ! family: Disproportionation CH2OH(34)+C2H5(33)=CH3OH(27)+C2H4(31) 8.670000e+12 0.000 0.000
362. CH3O(28) + C2H5(33) ⇔ CH3OH(27) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cmethyl_Csrad] for rate rule [O_rad/NonDeC;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -69.58
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -68.36
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;Cmethyl_Csrad] for rate rule [O_rad/NonDeC;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+C2H5(33)=CH3OH(27)+C2H4(31) 9.000000e+11 0.000 0.000
363. HO2(12) + CH3O(28) ⇔ O2(4) + CH3OH(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 200 CH3O-2 + HO2_r12 <=> CH3OH_p + O2 in H_Abstraction/training This reaction matched rate rule [O/H/NonDeC;O2b] family: H_Abstraction""")
H298 (kcal/mol) = -55.86
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = -55.02
! Template reaction: H_Abstraction ! Matched reaction 200 CH3O-2 + HO2_r12 <=> CH3OH_p + O2 in H_Abstraction/training ! This reaction matched rate rule [O/H/NonDeC;O2b] ! family: H_Abstraction HO2(12)+CH3O(28)=O2(4)+CH3OH(27) 1.400000e+11 0.000 0.000
364. HCCO(22) + CH3CO(35) ⇔ CH2CO(29) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -63.49
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -61.32
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCCO(22)+CH3CO(35)=CH2CO(29)+CH2CO(29) 4.560000e+14 -0.700 0.000
365. HCCO(22) + CH2CHO(36) ⇔ CH2CO(29) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -70.19
S298 (cal/mol*K) = -5.40
G298 (kcal/mol) = -68.58
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation HCCO(22)+CH2CHO(36)=CH2CO(29)+CH2CO(29) 2.410000e+12 0.000 6.000
366. HCCO(22) + C2H5(33) ⇔ CH2CO(29) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -70.54
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -68.14
! Template reaction: Disproportionation ! Flux pairs: HCCO(22), C2H4(31); C2H5(33), CH2CO(29); ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCCO(22)+C2H5(33)=CH2CO(29)+C2H4(31) 4.560000e+14 -0.700 0.000
367. C2H3(30) + CH3CO(35) ⇔ CH2CO(29) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -68.08
S298 (cal/mol*K) = -9.63
G298 (kcal/mol) = -65.21
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3(30)+CH3CO(35)=CH2CO(29)+C2H4(31) 4.560000e+14 -0.700 0.000
368. C2H3(30) + CH2CHO(36) ⇔ CH2CO(29) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -74.78
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -72.47
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3(30)+CH2CHO(36)=CH2CO(29)+C2H4(31) 2.410000e+12 0.000 6.000
369. CH3CO(35) + C2H5(33) ⇔ CH2CO(29) + C2H6(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -58.37
S298 (cal/mol*K) = -10.50
G298 (kcal/mol) = -55.24
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3CO(35)+C2H5(33)=CH2CO(29)+C2H6(32) 6.900000e+13 -0.350 0.000
370. CH2CHO(36) + C2H5(33) ⇔ CH2CO(29) + C2H6(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -62.50
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2CHO(36)+C2H5(33)=CH2CO(29)+C2H6(32) 9.640000e+11 0.000 6.000
371. CH2CHO(36) + CH3CO(35) ⇔ CH2CO(29) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -53.42
S298 (cal/mol*K) = -4.97
G298 (kcal/mol) = -51.94
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2CHO(36)+CH3CO(35)=CH2CO(29)+CH3CHO(37) 3.450974e+13 -0.233 -0.043 DUPLICATE
372. CH3CO(35) + CH3CO(35) ⇔ CH2CO(29) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.21042e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_COrad] for rate rule [CO_rad/NonDe;Cmethyl_COrad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -46.73
S298 (cal/mol*K) = -6.86
G298 (kcal/mol) = -44.68
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cmethyl_COrad] for rate rule [CO_rad/NonDe;Cmethyl_COrad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3CO(35)+CH3CO(35)=CH2CO(29)+CH3CHO(37) 2.210419e+13 0.000 0.000
373. CH2CHO(36) + CH2CHO(36) ⇔ CH2CO(29) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.4+4.9+5.1
Arrhenius(A=(5.70141e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/CO;Cdpri_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -60.12
S298 (cal/mol*K) = -3.09
G298 (kcal/mol) = -59.20
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/CO;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2CHO(36)+CH2CHO(36)=CH2CO(29)+CH3CHO(37) 5.701410e+11 0.000 6.000
374. CH2CHO(36) + CH3CO(35) ⇔ CH2CO(29) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -53.42
S298 (cal/mol*K) = -4.97
G298 (kcal/mol) = -51.94
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH2CHO(36)+CH3CO(35)=CH2CO(29)+CH3CHO(37) 1.810000e+14 0.000 0.000 DUPLICATE
375. CH3(20) + CH2CHO(36) ⇔ CH4(3) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.6+5.5+5.4
Arrhenius(A=(1.18113e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.08
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -67.24
! Template reaction: Disproportionation ! Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3(20)+CH2CHO(36)=CH4(3)+CH2CO(29) 1.181128e+13 -0.500 0.000
376. HO2(12) + HCCO(22) ⇔ O2(4) + CH2CO(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 42668 used for Orad_O_H;Cd_Cdd_rad/H Exact match found for rate rule [Orad_O_H;Cd_Cdd_rad/H] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -56.82
S298 (cal/mol*K) = -6.76
G298 (kcal/mol) = -54.80
! Template reaction: H_Abstraction ! From training reaction 42668 used for Orad_O_H;Cd_Cdd_rad/H ! Exact match found for rate rule [Orad_O_H;Cd_Cdd_rad/H] ! Euclidian distance = 0 ! family: H_Abstraction HO2(12)+HCCO(22)=O2(4)+CH2CO(29) 3.000000e+11 0.000 0.000
377. C2H3(30) + C2H5(33) ⇔ C2H4(31) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training This reaction matched rate rule [Cd_pri_rad;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.13
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = -72.04
! Template reaction: Disproportionation ! Flux pairs: C2H3(30), C2H4(31); C2H5(33), C2H4(31); ! Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training ! This reaction matched rate rule [Cd_pri_rad;Cmethyl_Csrad] ! family: Disproportionation C2H3(30)+C2H5(33)=C2H4(31)+C2H4(31) 4.560000e+14 -0.700 0.000
378. C2H5(33) + C2H5(33) ⇔ C2H4(31) + C2H6(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 6 C2H5 + C2H5-2 <=> C2H6 + C2H4 in Disproportionation/training This reaction matched rate rule [C_rad/H2/Cs;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -65.42
S298 (cal/mol*K) = -11.26
G298 (kcal/mol) = -62.06
! Template reaction: Disproportionation ! Flux pairs: C2H5(33), C2H6(32); C2H5(33), C2H4(31); ! Matched reaction 6 C2H5 + C2H5-2 <=> C2H6 + C2H4 in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! family: Disproportionation C2H5(33)+C2H5(33)=C2H4(31)+C2H6(32) 6.900000e+13 -0.350 0.000
379. C2H3(30) + C2H6(32) ⇔ C2H4(31) + C2H5(33) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.9+5.0+5.7
Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.55, Ea=(3.5,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 774 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] family: H_Abstraction""")
H298 (kcal/mol) = -9.71
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -9.97
! Template reaction: H_Abstraction ! Matched reaction 774 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] ! family: H_Abstraction C2H3(30)+C2H6(32)=C2H4(31)+C2H5(33) 1.080000e-03 4.550 3.500
380. C2H3(30) + CH3CHO(37) ⇔ CH2CHO(36) + C2H4(31) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.6+6.1
Arrhenius(A=(0.0073981,'cm^3/(mol*s)'), n=4.342, Ea=(0.734,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Cd_Cd\H2_pri_rad] for rate rule [C/H3/CO;Cd_Cd\H2_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.66
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = -13.27
! Template reaction: H_Abstraction ! Estimated using template [C/H3/OneDe;Cd_Cd\H2_pri_rad] for rate rule [C/H3/CO;Cd_Cd\H2_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C2H3(30)+CH3CHO(37)=CH2CHO(36)+C2H4(31) 7.398101e-03 4.342 0.734
381. CH2CHO(36) + C2H5(33) ⇔ C2H4(31) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -60.47
S298 (cal/mol*K) = -5.74
G298 (kcal/mol) = -58.76
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2CHO(36)+C2H5(33)=C2H4(31)+CH3CHO(37) 3.450974e+13 -0.233 -0.043
382. CH3CO(35) + C2H5(33) ⇔ C2H4(31) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.8+6.7+6.6
Arrhenius(A=(6.57e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Csrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -53.78
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -51.51
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cmethyl_Csrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3CO(35)+C2H5(33)=C2H4(31)+CH3CHO(37) 6.570000e+14 -0.680 0.000
383. CH3CHO(37) + C2H5(33) ⇔ CH2CHO(36) + C2H6(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+2.9+4.1+4.8
Arrhenius(A=(0.00119208,'cm^3/(mol*s)'), n=4.34, Ea=(5.475,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H2/Cs\H3] for rate rule [C/H3/CO;C_rad/H2/Cs\H3] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.95
S298 (cal/mol*K) = -5.53
G298 (kcal/mol) = -3.30
! Template reaction: H_Abstraction ! Estimated using template [C/H3/OneDe;C_rad/H2/Cs\H3] for rate rule [C/H3/CO;C_rad/H2/Cs\H3] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3CHO(37)+C2H5(33)=CH2CHO(36)+C2H6(32) 1.192077e-03 4.340 5.475
384. HO2(12) + CH2CHO(36) ⇔ O2(4) + CH3CHO(37) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.99166e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;C_pri_rad] for rate rule [Orad_O_H;C_rad/H2/CO] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -46.75
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -45.42
! Template reaction: H_Abstraction ! Estimated using template [Orad_O_H;C_pri_rad] for rate rule [Orad_O_H;C_rad/H2/CO] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(12)+CH2CHO(36)=O2(4)+CH3CHO(37) 9.991660e+11 0.000 0.000
385. CH3OO(201) ⇔ O2(4) + CH3(20) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+7.5+10.0+11.2
Arrhenius(A=(1.09e+14,'s^-1'), n=0.25, Ea=(33.3,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 0 CH3O2 <=> O2 + CH3 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = 31.90
S298 (cal/mol*K) = 31.05
G298 (kcal/mol) = 22.65
! Template reaction: R_Recombination ! Flux pairs: CH3OO(201), O2(4); CH3OO(201), CH3(20); ! Matched reaction 0 CH3O2 <=> O2 + CH3 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O] ! family: R_Recombination CH3OO(201)=O2(4)+CH3(20) 1.090000e+14 0.250 33.300
386. HO2(12) + CH2(S)(26) ⇔ CH3OO(201) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(7.18819e+10,'cm^3/(mol*s)'), n=0.444, Ea=(-1.216,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene-HH;R_H] Euclidian distance = 0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -102.01
S298 (cal/mol*K) = -35.40
G298 (kcal/mol) = -91.46
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(26), CH3OO(201); HO2(12), CH3OO(201); ! Estimated using an average for rate rule [carbene-HH;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_carbene HO2(12)+CH2(S)(26)=CH3OO(201) 7.188190e+10 0.444 -1.216
387. O(6) + CH3O(28) ⇔ CH3OO(201) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(1.23145e+10,'cm^3/(mol*s)'), n=0.968, Ea=(-0.479,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -61.19
S298 (cal/mol*K) = -28.50
G298 (kcal/mol) = -52.69
! Template reaction: Birad_R_Recombination ! Flux pairs: CH3O(28), CH3OO(201); O(6), CH3OO(201); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(6)+CH3O(28)=CH3OO(201) 1.231447e+10 0.968 -0.479
388. C2H(23) + C2H3(30) ⇔ C2H2(24) + C2H2(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.57
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -94.01
! Template reaction: Disproportionation ! Flux pairs: C2H(23), C2H2(24); C2H3(30), C2H2(24); ! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H(23)+C2H3(30)=C2H2(24)+C2H2(24) 2.000000e+13 0.000 0.000
389. OH(7) + CH2O(21) ⇔ [CH2]OO(73) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-0.7+2.4+4.1
Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.38
S298 (cal/mol*K) = -29.73
G298 (kcal/mol) = 42.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(7), CH3O2(73); CH2O(21), CH3O2(73); ! Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction. OH(7)+CH2O(21)=CH3O2(73) 2.330000e+03 3.170 34.588
390. CH3OO(201) ⇔ [CH2]OO(73) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+3.8+7.1+8.8
Arrhenius(A=(4.71e+08,'s^-1'), n=1.45, Ea=(42.27,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 240 CH3O2 <=> CH3O2-2 in intra_H_migration/training This reaction matched rate rule [R3H_SS_O;O_rad_out;Cs_H_out_2H] family: intra_H_migration""")
H298 (kcal/mol) = 12.82
S298 (cal/mol*K) = 1.98
G298 (kcal/mol) = 12.23
! Template reaction: intra_H_migration ! Flux pairs: CH3OO(201), CH3O2(73); ! Matched reaction 240 CH3O2 <=> CH3O2-2 in intra_H_migration/training ! This reaction matched rate rule [R3H_SS_O;O_rad_out;Cs_H_out_2H] ! family: intra_H_migration CH3OO(201)=CH3O2(73) 4.710000e+08 1.450 42.270
391. HO2(12) + CO(14) ⇔ formylperoxy(90) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.7-9.4-3.7-0.7
Arrhenius(A=(6.02164,'cm^3/(mol*s)'), n=3.667, Ea=(69.432,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -1.59
S298 (cal/mol*K) = -35.56
G298 (kcal/mol) = 9.00
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HO2(12), CHO3(90); CO(14), CHO3(90); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO HO2(12)+CO(14)=CHO3(90) 6.021644e+00 3.667 69.432
392. O2(4) + HCO(16) ⇔ formylperoxy(90) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 119 O2 + CHO <=> CHO3 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -35.35
S298 (cal/mol*K) = -36.35
G298 (kcal/mol) = -24.52
! Template reaction: R_Recombination ! Flux pairs: O2(4), CHO3(90); HCO(16), CHO3(90); ! Matched reaction 119 O2 + CHO <=> CHO3 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O] ! family: R_Recombination O2(4)+HCO(16)=CHO3(90) 7.000000e+12 0.000 0.000
394. O(6) + C2H3(30) ⇔ OH(7) + C2H2(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.7+7.7
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -67.21
S298 (cal/mol*K) = -2.58
G298 (kcal/mol) = -66.45
! Template reaction: Disproportionation ! Flux pairs: O(6), OH(7); C2H3(30), C2H2(24); ! From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad ! Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(6)+C2H3(30)=OH(7)+C2H2(24) 1.000000e+14 0.000 2.390
395. OH(7) + CH(18) ⇔ H2O(9) + C(T)(17) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.8+6.9
Arrhenius(A=(5.40766e+09,'cm^3/(mol*s)'), n=0.933, Ea=(-0.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_pri_rad] for rate rule [C_doublet_H;O_pri_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -37.64
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -35.57
! Template reaction: H_Abstraction ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_pri_rad] for rate rule [C_doublet_H;O_pri_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction OH(7)+CH(18)=H2O(9)+C(T)(17) 5.407661e+09 0.933 -0.501
396. OH(7) + CH2(S)(26) ⇔ H2O(9) + CH(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.49,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Xbirad_H;O_pri_rad] for rate rule [CH2_singlet_H;O_pri_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -26.89
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -26.76
! Template reaction: H_Abstraction ! Estimated using template [Xbirad_H;O_pri_rad] for rate rule [CH2_singlet_H;O_pri_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(7)+CH2(S)(26)=H2O(9)+CH(18) 2.400000e+06 2.000 -0.490
397. C(T)(17) + HCO(16) ⇔ CO(14) + CH(18) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.2+7.2+7.3
Arrhenius(A=(1.98134e+13,'cm^3/(mol*s)'), n=0, Ea=(0.422,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;HCO] for rate rule [C_triplet;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -65.51
S298 (cal/mol*K) = 1.69
G298 (kcal/mol) = -66.01
! Template reaction: CO_Disproportionation ! Flux pairs: C(T)(17), CH(18); HCO(16), CO(14); ! Estimated using template [Y_rad_birad_trirad_quadrad;HCO] for rate rule [C_triplet;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation C(T)(17)+HCO(16)=CO(14)+CH(18) 1.981340e+13 0.000 0.422
398. CH(18) + HCO(16) ⇔ CO(14) + CH2(S)(26) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H_or_Val7/doublet;HCO] for rate rule [CH_doublet;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -76.26
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -74.83
! Template reaction: CO_Disproportionation ! Flux pairs: CH(18), CH2(S)(26); HCO(16), CO(14); ! Estimated using template [C/H_or_Val7/doublet;HCO] for rate rule [CH_doublet;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation CH(18)+HCO(16)=CO(14)+CH2(S)(26) 1.000000e+13 0.000 0.000
399. HO2(12) + C(T)(17) ⇔ O2(4) + CH(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.8+6.8
Arrhenius(A=(3.20473e+12,'cm^3/(mol*s)'), n=0.075, Ea=(-0.058,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;C_triplet] Euclidian distance = 2.0 family: H_Abstraction Ea raised from -0.2 to -0.2 kJ/mol.""")
H298 (kcal/mol) = -31.76
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -32.49
! Template reaction: H_Abstraction ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;C_triplet] ! Euclidian distance = 2.0 ! family: H_Abstraction ! Ea raised from -0.2 to -0.2 kJ/mol. HO2(12)+C(T)(17)=O2(4)+CH(18) 3.204727e+12 0.075 -0.058
400. CH3(20) + C2H(23) ⇔ CH2(T)(19) + C2H2(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.8+5.1+5.8
Arrhenius(A=(2.29782e+10,'cm^3/(mol*s)'), n=0.935, Ea=(15.269,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Ct_rad/Ct] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.66
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = -21.56
! Template reaction: H_Abstraction ! Estimated using template [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Ct_rad/Ct] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3(20)+C2H(23)=CH2(T)(19)+C2H2(24) 2.297825e+10 0.935 15.269
401. CH2(T)(19) + C2H4(31) ⇔ CH3(20) + C2H3(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+5.2+6.4+7.1
Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0.7, Ea=(15,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd/H2/NonDeC;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.28
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = -0.71
! Template reaction: H_Abstraction ! Estimated using template [Cd/H2/NonDeC;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH2(T)(19)+C2H4(31)=CH3(20)+C2H3(30) 2.400000e+12 0.700 15.000
402. CH2(T)(19) + C2H6(32) ⇔ CH3(20) + C2H5(33) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+5.1+6.2+6.8
Arrhenius(A=(1.15724e+11,'cm^3/(mol*s)'), n=0.933, Ea=(12.427,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H3;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.43
S298 (cal/mol*K) = 4.20
G298 (kcal/mol) = -10.68
! Template reaction: H_Abstraction ! Estimated using template [C/H3/Cs\H3;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction CH2(T)(19)+C2H6(32)=CH3(20)+C2H5(33) 1.157245e+11 0.933 12.427
403. C2H(23) + CH2CO(29) ⇔ HCCO(22) + C2H2(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 42673 used for Cd_Cdd/H2;Ct_rad/Ct Exact match found for rate rule [Cd_Cdd/H2;Ct_rad/Ct] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -26.98
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -26.16
! Template reaction: H_Abstraction ! From training reaction 42673 used for Cd_Cdd/H2;Ct_rad/Ct ! Exact match found for rate rule [Cd_Cdd/H2;Ct_rad/Ct] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C2H(23)+CH2CO(29)=HCCO(22)+C2H2(24) 5.000000e+12 0.000 0.000
404. C2H(23) + C2H4(31) ⇔ C2H2(24) + C2H3(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+1.6+3.5+4.5
Arrhenius(A=(2.052e+13,'cm^3/(mol*s)'), n=0, Ea=(26.09,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.39
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = -22.27
! Template reaction: H_Abstraction ! Estimated using template [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C2H(23)+C2H4(31)=C2H2(24)+C2H3(30) 2.052000e+13 0.000 26.090
405. ketene(T)(48) ⇔ CH2CO(29) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+11.6+12.0+12.3
Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(5.464,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -50.67
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -49.14
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H2O(48), CH2CO(29); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation C2H2O(48)=CH2CO(29) 1.949000e+11 0.486 5.464 DUPLICATE
406. H(5) + ketene(T)(48) ⇔ CH2CHO(36) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -86.67
S298 (cal/mol*K) = -28.32
G298 (kcal/mol) = -78.23
! Template reaction: Birad_R_Recombination ! Flux pairs: H(5), CH2CHO(36); C2H2O(48), CH2CHO(36); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(5)+C2H2O(48)=CH2CHO(36) 1.000000e+13 0.000 0.000
407. OH(7) + ketene(T)(48) ⇔ H2O(9) + HCCO(22) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -63.25
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = -62.41
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(7)+C2H2O(48)=H2O(9)+HCCO(22) 6.000000e+12 0.000 0.000
408. HCO(16) + ketene(T)(48) ⇔ CO(14) + CH2CHO(36) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -71.05
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -68.88
! Template reaction: CO_Disproportionation ! Flux pairs: C2H2O(48), CH2CHO(36); HCO(16), CO(14); ! Estimated using an average for rate rule [Y_1centerbirad;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(16)+C2H2O(48)=CO(14)+CH2CHO(36) 3.010000e+13 0.000 0.000
409. CH2OH(34) + ketene(T)(48) ⇔ CH2O(21) + CH2CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -57.13
S298 (cal/mol*K) = -6.93
G298 (kcal/mol) = -55.07
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(34)+C2H2O(48)=CH2O(21)+CH2CHO(36) 1.045868e+13 0.000 0.000
410. CH3O(28) + ketene(T)(48) ⇔ CH2O(21) + CH2CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Orad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -65.61
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = -64.66
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Orad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+C2H2O(48)=CH2O(21)+CH2CHO(36) 1.000000e+13 0.000 0.000
411. ketene(T)(48) + C2H5(33) ⇔ CH2CHO(36) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.01499e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -51.02
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = -48.71
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H2O(48)+C2H5(33)=CH2CHO(36)+C2H4(31) 9.014988e+13 0.000 0.000
412. HO2(12) + ketene(T)(48) ⇔ O2(4) + CH2CHO(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -37.30
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -35.37
! Template reaction: H_Abstraction ! Estimated using an average for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction HO2(12)+C2H2O(48)=O2(4)+CH2CHO(36) 2.000000e+13 0.000 0.000
413. O(6) + C2H2(24) ⇔ ketene(T)(48) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.3+6.6
Arrhenius(A=(3.77239e+09,'cm^3/(mol*s)'), n=1.053, Ea=(4.285,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-H;YJ] for rate rule [Ct-H_Ct-H;O_atom_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -75.22
S298 (cal/mol*K) = -23.46
G298 (kcal/mol) = -68.22
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(6), C2H2O(48); C2H2(24), C2H2O(48); ! Estimated using template [Ct-H_Ct-H;YJ] for rate rule [Ct-H_Ct-H;O_atom_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond O(6)+C2H2(24)=C2H2O(48) 3.772393e+09 1.053 4.285
414. H(5) + ketene(T)(48) ⇔ H2(8) + HCCO(22) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;Cdpri_Rrad] for rate rule [H_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -48.69
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -48.65
! Template reaction: Disproportionation ! Estimated using template [H_rad;Cdpri_Rrad] for rate rule [H_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation H(5)+C2H2O(48)=H2(8)+HCCO(22) 1.800000e+13 0.000 0.000
415. C2H(23) + ketene(T)(48) ⇔ HCCO(22) + C2H2(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.30423e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.65
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -75.30
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H(23)+C2H2O(48)=HCCO(22)+C2H2(24) 6.304228e+12 0.000 0.000
416. CH3(20) + ketene(T)(48) ⇔ CH4(3) + HCCO(22) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.6+5.5+5.4
Arrhenius(A=(1.18113e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -49.56
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = -47.80
! Template reaction: Disproportionation ! Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3(20)+C2H2O(48)=CH4(3)+HCCO(22) 1.181128e+13 -0.500 0.000
417. ketene(T)(48) ⇔ CH2CO(29) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+11.6+12.0+12.3
Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(5.464,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -50.67
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -49.14
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H2O(48), CH2CO(29); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation C2H2O(48)=CH2CO(29) 1.949000e+11 0.486 5.464 DUPLICATE
418. H(5) + HCCO(22) ⇔ ketene(T)(48) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.1+7.5+7.8
Arrhenius(A=(8.22e+08,'cm^3/(mol*s)'), n=1.533, Ea=(1.858,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 192 used for Cd_R;HJ Exact match found for rate rule [Cd_R;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -55.52
S298 (cal/mol*K) = -23.47
G298 (kcal/mol) = -48.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCCO(22), C2H2O(48); H(5), C2H2O(48); ! From training reaction 192 used for Cd_R;HJ ! Exact match found for rate rule [Cd_R;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(5)+HCCO(22)=C2H2O(48) 8.220000e+08 1.533 1.858
419. HO2(12) + CH(18) ⇔ O2(4) + CH2(S)(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.5+5.8
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C/H_or_Val7/doublet] for rate rule [Orad_O_H;CH_doublet] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -42.51
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -41.31
! Template reaction: H_Abstraction ! Estimated using template [X_H;C/H_or_Val7/doublet] for rate rule [Orad_O_H;CH_doublet] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction HO2(12)+CH(18)=O2(4)+CH2(S)(26) 5.000000e+12 0.000 8.000
420. O(6) + CH2O(21) ⇔ [CH2]O[O](67) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+2.6+4.6+5.7
Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(19.617,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;O_atom_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 78.5 to 82.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.77
S298 (cal/mol*K) = -24.04
G298 (kcal/mol) = 25.93
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(6), CH2O2(67); CH2O(21), CH2O2(67); ! Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;O_atom_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 78.5 to 82.1 kJ/mol to match endothermicity of reaction. O(6)+CH2O(21)=CH2O2(67) 2.330000e+03 3.170 19.617
421. O2(4) + CH2(T)(19) ⇔ [CH2]O[O](67) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.8
Arrhenius(A=(2.09979e+12,'cm^3/(mol*s)'), n=0.418, Ea=(-0.453,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -41.38
S298 (cal/mol*K) = -29.05
G298 (kcal/mol) = -32.72
! Template reaction: Birad_R_Recombination ! Flux pairs: CH2(T)(19), CH2O2(67); O2(4), CH2O2(67); ! Estimated using an average for rate rule [Y_rad;Birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination O2(4)+CH2(T)(19)=CH2O2(67) 2.099788e+12 0.418 -0.453
422. H(5) + [CH2]O[O](67) ⇔ CH3OO(201) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.8+7.9
Arrhenius(A=(5.25069e+09,'cm^3/(mol*s)'), n=1.273, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -101.02
S298 (cal/mol*K) = -29.62
G298 (kcal/mol) = -92.19
! Template reaction: R_Recombination ! Flux pairs: CH2O2(67), CH3OO(201); H(5), CH3OO(201); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard ! Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(5)+CH2O2(67)=CH3OO(201) 5.250690e+09 1.273 0.000
423. HO2(12) + CH3OO(201) ⇔ H2O2(13) + [CH2]O[O](67) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+2.0+3.9+5.0
Arrhenius(A=(0.00035,'cm^3/(mol*s)'), n=4.85, Ea=(14.085,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 197 used for C/H3/O;O_rad/NonDeO Exact match found for rate rule [C/H3/O;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = 14.09
S298 (cal/mol*K) = 3.37
G298 (kcal/mol) = 13.08
! Template reaction: H_Abstraction ! From training reaction 197 used for C/H3/O;O_rad/NonDeO ! Exact match found for rate rule [C/H3/O;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction HO2(12)+CH3OO(201)=H2O2(13)+CH2O2(67) 3.500000e-04 4.850 14.085
424. HCO(16) + [CH2]O[O](67) ⇔ CO(14) + CH3OO(201) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 11 used for C_rad/H2/O;HCO Exact match found for rate rule [C_rad/H2/O;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -85.40
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = -82.85
! Template reaction: CO_Disproportionation ! Flux pairs: CH2O2(67), CH3OO(201); HCO(16), CO(14); ! From training reaction 11 used for C_rad/H2/O;HCO ! Exact match found for rate rule [C_rad/H2/O;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(16)+CH2O2(67)=CO(14)+CH3OO(201) 1.000000e+13 0.000 0.000
425. CH3(20) + CH3OO(201) ⇔ [CH2]O[O](67) + CH4(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.2+4.5+5.3
Arrhenius(A=(2.19e-07,'cm^3/(mol*s)'), n=5.58, Ea=(3.896,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 201 used for C/H3/O;C_methyl Exact match found for rate rule [C/H3/O;C_methyl] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = 0.24
G298 (kcal/mol) = -4.13
! Template reaction: H_Abstraction ! From training reaction 201 used for C/H3/O;C_methyl ! Exact match found for rate rule [C/H3/O;C_methyl] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3(20)+CH3OO(201)=CH2O2(67)+CH4(3) 2.190000e-07 5.580 3.896
426. [CH2]O[O](67) + CH2OH(34) ⇔ CH2O(21) + CH3OO(201) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -71.48
S298 (cal/mol*K) = -8.23
G298 (kcal/mol) = -69.03
! Template reaction: Disproportionation ! Flux pairs: CH2O2(67), CH3OO(201); CH2OH(34), CH2O(21); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O2(67)+CH2OH(34)=CH2O(21)+CH3OO(201) 4.820000e+12 0.000 0.000
427. [CH2]O[O](67) + CH3O(28) ⇔ CH2O(21) + CH3OO(201) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.96
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -78.63
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O2(67)+CH3O(28)=CH2O(21)+CH3OO(201) 8.670000e+12 0.000 0.000
428. [CH2]O[O](67) + C2H5(33) ⇔ CH3OO(201) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -65.37
S298 (cal/mol*K) = -9.07
G298 (kcal/mol) = -62.67
! Template reaction: Disproportionation ! Flux pairs: CH2O2(67), CH3OO(201); C2H5(33), C2H4(31); ! From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O2(67)+C2H5(33)=CH3OO(201)+C2H4(31) 8.670000e+12 0.000 0.000
429. O2(4) + CH3OO(201) ⇔ HO2(12) + [CH2]O[O](67) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.9-4.9-0.8+1.4
Arrhenius(A=(360000,'cm^3/(mol*s)'), n=2.27, Ea=(51.649,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 199 used for C/H3/O;O2b Exact match found for rate rule [C/H3/O;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = 51.65
S298 (cal/mol*K) = 7.79
G298 (kcal/mol) = 49.33
! Template reaction: H_Abstraction ! From training reaction 199 used for C/H3/O;O2b ! Exact match found for rate rule [C/H3/O;O2b] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction O2(4)+CH3OO(201)=HO2(12)+CH2O2(67) 3.600000e+05 2.270 51.649
430. [CH2]O[O](67) + CH3CO(35) ⇔ CH3OO(201) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -58.32
S298 (cal/mol*K) = -8.31
G298 (kcal/mol) = -55.85
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O2(67)+CH3CO(35)=CH3OO(201)+CH2CO(29) 8.670000e+12 0.000 0.000
431. [CH2]O[O](67) + CH2CHO(36) ⇔ CH3OO(201) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.1+4.6+4.8
Arrhenius(A=(2.85070e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -65.02
S298 (cal/mol*K) = -6.42
G298 (kcal/mol) = -63.11
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CH2O2(67)+CH2CHO(36)=CH3OO(201)+CH2CO(29) 2.850705e+11 0.000 6.000
432. CH3CH2OO(105) ⇔ HO2(12) + C2H4(31) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+6.2+8.7+10.0
Arrhenius(A=(4.68e+07,'s^-1'), n=1.69, Ea=(29.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training This reaction matched rate rule [R2OO_2H_2H] family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 20.24
S298 (cal/mol*K) = 32.71
G298 (kcal/mol) = 10.49
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(105), HO2(12); S(105), C2H4(31); ! Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training ! This reaction matched rate rule [R2OO_2H_2H] ! family: HO2_Elimination_from_PeroxyRadical S(105)=HO2(12)+C2H4(31) 4.680000e+07 1.690 29.800 DUPLICATE
433. CH3CH2OO(105) ⇔ O2(4) + C2H5(33) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+6.9+9.1+10.1
Arrhenius(A=(9.49e+21,'s^-1'), n=-2.41, Ea=(35.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1 C2H5O2 <=> O2 + C2H5 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C] family: R_Recombination""")
H298 (kcal/mol) = 33.97
S298 (cal/mol*K) = 33.99
G298 (kcal/mol) = 23.84
! Template reaction: R_Recombination ! Flux pairs: S(105), O2(4); S(105), C2H5(33); ! Matched reaction 1 C2H5O2 <=> O2 + C2H5 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C] ! family: R_Recombination S(105)=O2(4)+C2H5(33) 9.490000e+21 -2.410 35.800
434. CH2(S)(26) + CH3OO(201) ⇔ CH3CH2OO(105) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(1.31021e+12,'cm^3/(mol*s)'), n=0.189, Ea=(-0.354,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [carbene-HH;C_pri] for rate rule [carbene-HH;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -110.84
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -100.27
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(26), S(105); CH3OO(201), S(105); ! Estimated using template [carbene-HH;C_pri] for rate rule [carbene-HH;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_carbene CH2(S)(26)+CH3OO(201)=S(105) 1.310214e+12 0.189 -0.354
435. CH3CH2OO(105) ⇔ HO2(12) + C2H4(31) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+6.2+8.7+10.0
Arrhenius(A=(4.68e+07,'s^-1'), n=1.69, Ea=(29.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training This reaction matched rate rule [R2OO_2H_2H] family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 20.24
S298 (cal/mol*K) = 32.71
G298 (kcal/mol) = 10.49
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(105), C2H4(31); S(105), HO2(12); ! Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training ! This reaction matched rate rule [R2OO_2H_2H] ! family: HO2_Elimination_from_PeroxyRadical S(105)=HO2(12)+C2H4(31) 4.680000e+07 1.690 29.800 DUPLICATE
436. [CH2]O[O](67) + CH3(20) ⇔ CH3CH2OO(105) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(1.13109e+11,'cm^3/(mol*s)'), n=0.519, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C Total Standard Deviation in ln(k): 2.8551336178 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -92.37
S298 (cal/mol*K) = -38.89
G298 (kcal/mol) = -80.78
! Template reaction: R_Recombination ! Flux pairs: CH3(20), S(105); CH2O2(67), S(105); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C Total Standard Deviation in ln(k): 2.8551336178 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(67)+CH3(20)=S(105) 1.131090e+11 0.519 0.000
437. H(5) + CO2(15) ⇔ HOCO(62) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.7+6.5+7.0
Arrhenius(A=(2.37e+08,'cm^3/(mol*s)'), n=1.63, Ea=(7.339,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Cdd-O2d;HJ] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = -18.22
G298 (kcal/mol) = 3.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(5), HOCO(62); CO2(15), HOCO(62); ! Estimated using template [Od_R;HJ] for rate rule [Od_Cdd-O2d;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(5)+CO2(15)=HOCO(62) 2.370000e+08 1.630 7.339
438. OH(7) + CO(14) ⇔ HOCO(62) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+0.9+1.1+1.2
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(3,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [COm;O_rad] for rate rule [COm;O_pri_rad] Euclidian distance = 1.0 family: R_Addition_COm""")
H298 (kcal/mol) = -26.22
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = -17.01
! Template reaction: R_Addition_COm ! Flux pairs: OH(7), HOCO(62); CO(14), HOCO(62); ! Estimated using template [COm;O_rad] for rate rule [COm;O_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_COm OH(7)+CO(14)=HOCO(62) 3.410000e+07 0.000 3.000
439. O(6) + HOCO(62) ⇔ OH(7) + CO2(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(1.72719e+11,'cm^3/(mol*s)'), n=0.75, Ea=(-0.18,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;O_Rrad] for rate rule [O_atom_triplet;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -101.15
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -100.04
! Template reaction: Disproportionation ! Flux pairs: O(6), OH(7); HOCO(62), CO2(15); ! Estimated using template [O_atom_triplet;O_Rrad] for rate rule [O_atom_triplet;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(6)+HOCO(62)=OH(7)+CO2(15) 1.727194e+11 0.750 -0.180
440. H(5) + HOCO(62) ⇔ H2(8) + CO2(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(9.79796e+10,'cm^3/(mol*s)'), n=0.75, Ea=(0.19,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.55
S298 (cal/mol*K) = -5.39
G298 (kcal/mol) = -100.94
! Template reaction: Disproportionation ! Flux pairs: H(5), H2(8); HOCO(62), CO2(15); ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(5)+HOCO(62)=H2(8)+CO2(15) 9.797959e+10 0.750 0.190
441. OH(7) + HOCO(62) ⇔ H2O(9) + CO2(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7.60526e+09,'cm^3/(mol*s)'), n=1, Ea=(-0.595,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -8.07
G298 (kcal/mol) = -114.70
! Template reaction: Disproportionation ! Flux pairs: OH(7), H2O(9); HOCO(62), CO2(15); ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(7)+HOCO(62)=H2O(9)+CO2(15) 7.605261e+09 1.000 -0.595
442. O2(4) + HOCO(62) ⇔ HO2(12) + CO2(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -47.71
S298 (cal/mol*K) = -3.62
G298 (kcal/mol) = -46.63
! Template reaction: Disproportionation ! Flux pairs: O2(4), HO2(12); HOCO(62), CO2(15); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(4)+HOCO(62)=HO2(12)+CO2(15) 1.144180e+13 0.000 0.000
443. HO2(12) + HOCO(62) ⇔ H2O2(13) + CO2(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.2+7.3
Arrhenius(A=(5.96439e+08,'cm^3/(mol*s)'), n=1.345, Ea=(-0.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;O_Rrad] for rate rule [O_rad/NonDeO;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -85.27
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = -82.88
! Template reaction: Disproportionation ! Flux pairs: HO2(12), H2O2(13); HOCO(62), CO2(15); ! Estimated using template [O_rad/NonDeO;O_Rrad] for rate rule [O_rad/NonDeO;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HO2(12)+HOCO(62)=H2O2(13)+CO2(15) 5.964394e+08 1.345 -0.800
444. HOCO(62) + CH2(T)(19) ⇔ CO2(15) + CH3(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;O_Rrad] for rate rule [CH2_triplet;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -108.84
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -106.04
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(19), CH3(20); HOCO(62), CO2(15); ! Estimated using template [CH2_triplet;O_Rrad] for rate rule [CH2_triplet;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(62)+CH2(T)(19)=CO2(15)+CH3(20) 1.210000e+12 0.000 0.000
445. HCO(16) + HOCO(62) ⇔ CO2(15) + CH2O(21) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.77
S298 (cal/mol*K) = -10.55
G298 (kcal/mol) = -83.62
! Template reaction: Disproportionation ! Flux pairs: HCO(16), CH2O(21); HOCO(62), CO2(15); ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(16)+HOCO(62)=CO2(15)+CH2O(21) 1.810000e+14 0.000 0.000
446. HOCO(62) + C2H(23) ⇔ CO2(15) + C2H2(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;O_Rrad] for rate rule [Ct_rad/Ct;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -131.50
S298 (cal/mol*K) = -13.11
G298 (kcal/mol) = -127.60
! Template reaction: Disproportionation ! Flux pairs: C2H(23), C2H2(24); HOCO(62), CO2(15); ! Estimated using template [Ct_rad/Ct;O_Rrad] for rate rule [Ct_rad/Ct;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(62)+C2H(23)=CO2(15)+C2H2(24) 1.203333e+13 0.000 0.000
447. HOCO(62) + CH2OH(34) ⇔ CO2(15) + CH3OH(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -95.09
S298 (cal/mol*K) = -10.21
G298 (kcal/mol) = -92.05
! Template reaction: Disproportionation ! Flux pairs: CH2OH(34), CH3OH(27); HOCO(62), CO2(15); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(62)+CH2OH(34)=CO2(15)+CH3OH(27) 4.820000e+12 0.000 0.000
448. HOCO(62) + CH3O(28) ⇔ CO2(15) + CH3OH(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -103.57
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -101.65
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(62)+CH3O(28)=CO2(15)+CH3OH(27) 2.410000e+13 0.000 0.000
449. HOCO(62) + HCCO(22) ⇔ CO2(15) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -104.53
S298 (cal/mol*K) = -10.37
G298 (kcal/mol) = -101.44
! Template reaction: Disproportionation ! Flux pairs: HCCO(22), CH2CO(29); HOCO(62), CO2(15); ! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(62)+HCCO(22)=CO2(15)+CH2CO(29) 3.010000e+13 0.000 0.000
450. HOCO(62) + C2H3(30) ⇔ CO2(15) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -109.12
S298 (cal/mol*K) = -12.72
G298 (kcal/mol) = -105.33
! Template reaction: Disproportionation ! Flux pairs: C2H3(30), C2H4(31); HOCO(62), CO2(15); ! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(62)+C2H3(30)=CO2(15)+C2H4(31) 3.010000e+13 0.000 0.000
451. HOCO(62) + C2H5(33) ⇔ CO2(15) + C2H6(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -99.41
S298 (cal/mol*K) = -13.60
G298 (kcal/mol) = -95.35
! Template reaction: Disproportionation ! Flux pairs: C2H5(33), C2H6(32); HOCO(62), CO2(15); ! Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(62)+C2H5(33)=CO2(15)+C2H6(32) 2.410000e+12 0.000 0.000
452. HOCO(62) + ketene(T)(48) ⇔ CO2(15) + CH2CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(1.63881e+11,'cm^3/(mol*s)'), n=0.562, Ea=(-0.135,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -85.01
S298 (cal/mol*K) = -10.10
G298 (kcal/mol) = -82.00
! Template reaction: Disproportionation ! Flux pairs: C2H2O(48), CH2CHO(36); HOCO(62), CO2(15); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(62)+C2H2O(48)=CO2(15)+CH2CHO(36) 1.638813e+11 0.562 -0.135
453. HOCO(62) + CH2CHO(36) ⇔ CO2(15) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/CO;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -94.46
S298 (cal/mol*K) = -8.07
G298 (kcal/mol) = -92.06
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(36), CH3CHO(37); HOCO(62), CO2(15); ! Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/CO;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(62)+CH2CHO(36)=CO2(15)+CH3CHO(37) 5.946310e+12 0.000 0.000
454. HOCO(62) + CH3CO(35) ⇔ CO2(15) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -87.76
S298 (cal/mol*K) = -9.95
G298 (kcal/mol) = -84.80
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(62)+CH3CO(35)=CO2(15)+CH3CHO(37) 1.810000e+14 0.000 0.000
455. HOCO(62) + CH3(20) ⇔ CO2(15) + CH4(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.6+5.5+5.4
Arrhenius(A=(1.18113e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;O_COrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.42
S298 (cal/mol*K) = -11.16
G298 (kcal/mol) = -100.09
! Template reaction: Disproportionation ! Flux pairs: CH3(20), CH4(3); HOCO(62), CO2(15); ! Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;O_COrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(62)+CH3(20)=CO2(15)+CH4(3) 1.181128e+13 -0.500 0.000
456. HOCO(62) + [CH2]O[O](67) ⇔ CO2(15) + CH3OO(201) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -99.36
S298 (cal/mol*K) = -11.40
G298 (kcal/mol) = -95.96
! Template reaction: Disproportionation ! Flux pairs: CH2O2(67), CH3OO(201); HOCO(62), CO2(15); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(62)+CH2O2(67)=CO2(15)+CH3OO(201) 4.820000e+12 0.000 0.000
457. OH(7) + CO2(15) ⇔ [O]C(DO)O(72) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.8
Arrhenius(A=(3.36862e+06,'cm^3/(mol*s)'), n=1.846, Ea=(-1.664,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ_pri] for rate rule [CO2;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -3.34
S298 (cal/mol*K) = -29.73
G298 (kcal/mol) = 5.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(7), CHO3(72); CO2(15), CHO3(72); ! Estimated using template [Cd_R;OJ_pri] for rate rule [CO2;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond OH(7)+CO2(15)=CHO3(72) 3.368616e+06 1.846 -1.664
458. O(6) + HOCO(62) ⇔ [O]C(DO)O(72) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.9
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [CO_rad/NonDe;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -104.49
S298 (cal/mol*K) = -33.47
G298 (kcal/mol) = -94.51
! Template reaction: Birad_R_Recombination ! Flux pairs: HOCO(62), CHO3(72); O(6), CHO3(72); ! Estimated using template [Y_rad;O_birad] for rate rule [CO_rad/NonDe;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(6)+HOCO(62)=CHO3(72) 1.298065e+09 1.068 -2.091
459. C2H(23) + C2H6(32) ⇔ C2H2(24) + C2H5(33) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.612e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 323 C2H + C2H6 <=> C2H2 + C2H5 in H_Abstraction/training This reaction matched rate rule [Ct/H/NonDeC;C_rad/H2/Cs\H3] family: H_Abstraction""")
H298 (kcal/mol) = -32.10
S298 (cal/mol*K) = 0.48
G298 (kcal/mol) = -32.24
! Template reaction: H_Abstraction ! Matched reaction 323 C2H + C2H6 <=> C2H2 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Ct/H/NonDeC;C_rad/H2/Cs\H3] ! family: H_Abstraction C2H(23)+C2H6(32)=C2H2(24)+C2H5(33) 3.612000e+12 0.000 0.000
460. ketene(T)(48) + C2H3(30) ⇔ HCCO(22) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -55.26
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = -53.04
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H2O(48)+C2H3(30)=HCCO(22)+C2H4(31) 2.410000e+12 0.000 6.000
461. CH2CO(29) + C2H3(30) ⇔ HCCO(22) + C2H4(31) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.7+6.6+7.1
Arrhenius(A=(0.0834,'cm^3/(mol*s)'), n=4.34, Ea=(1,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1789 used for Cd_Cdd/H2;Cd_Cd\H2_pri_rad Exact match found for rate rule [Cd_Cdd/H2;Cd_Cd\H2_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.59
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -3.89
! Template reaction: H_Abstraction ! From training reaction 1789 used for Cd_Cdd/H2;Cd_Cd\H2_pri_rad ! Exact match found for rate rule [Cd_Cdd/H2;Cd_Cd\H2_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2CO(29)+C2H3(30)=HCCO(22)+C2H4(31) 8.340000e-02 4.340 1.000
462. CH(18) + HOCO(62) ⇔ CO2(15) + CH2(S)(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.0+7.1
Arrhenius(A=(9.45223e+09,'cm^3/(mol*s)'), n=0.932, Ea=(-0.112,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [CH_doublet;O_COrad] Euclidian distance = 3.1622776601683795 family: Disproportionation""")
H298 (kcal/mol) = -90.22
S298 (cal/mol*K) = -7.65
G298 (kcal/mol) = -87.94
! Template reaction: Disproportionation ! Flux pairs: CH(18), CH2(S)(26); HOCO(62), CO2(15); ! Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [CH_doublet;O_COrad] ! Euclidian distance = 3.1622776601683795 ! family: Disproportionation CH(18)+HOCO(62)=CO2(15)+CH2(S)(26) 9.452229e+09 0.932 -0.112
463. H(5) + CO2(15) ⇔ formyloxy(63) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+5.1+6.2+6.8
Arrhenius(A=(1.27898e+11,'cm^3/(mol*s)'), n=0.923, Ea=(12.62,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;HJ] for rate rule [CO2;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 49.4 to 52.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.81
S298 (cal/mol*K) = -18.07
G298 (kcal/mol) = 17.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(5), CHO2(63); CO2(15), CHO2(63); ! Estimated using template [Cdd_Od;HJ] for rate rule [CO2;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 49.4 to 52.8 kJ/mol to match endothermicity of reaction. H(5)+CO2(15)=CHO2(63) 1.278980e+11 0.923 12.620
464. O(6) + formyloxy(63) ⇔ OH(7) + CO2(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;COpri_Rrad] for rate rule [O_atom_triplet;COpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -114.62
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = -113.46
! Template reaction: Disproportionation ! Estimated using template [O_atom_triplet;COpri_Rrad] for rate rule [O_atom_triplet;COpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation O(6)+CHO2(63)=OH(7)+CO2(15) 2.000000e+13 0.000 4.000
465. H(5) + formyloxy(63) ⇔ H2(8) + CO2(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;COpri_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.02
S298 (cal/mol*K) = -5.54
G298 (kcal/mol) = -114.37
! Template reaction: Disproportionation ! Estimated using template [H_rad;COpri_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation H(5)+CHO2(63)=H2(8)+CO2(15) 1.100000e+13 0.000 0.000
466. OH(7) + formyloxy(63) ⇔ H2O(9) + CO2(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;COpri_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -130.58
S298 (cal/mol*K) = -8.23
G298 (kcal/mol) = -128.13
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;COpri_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(7)+CHO2(63)=H2O(9)+CO2(15) 1.200000e+13 0.000 0.000
467. O2(4) + formyloxy(63) ⇔ HO2(12) + CO2(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;COpri_Rrad] for rate rule [O2b;COpri_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -61.18
S298 (cal/mol*K) = -3.77
G298 (kcal/mol) = -60.06
! Template reaction: Disproportionation ! Estimated using template [O2b;COpri_Rrad] for rate rule [O2b;COpri_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(4)+CHO2(63)=HO2(12)+CO2(15) 1.400000e+11 0.000 0.000
468. HO2(12) + formyloxy(63) ⇔ H2O2(13) + CO2(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.4+6.6+6.7
Arrhenius(A=(1.46482e+08,'cm^3/(mol*s)'), n=1.345, Ea=(-0.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.75
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -96.31
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HO2(12)+CHO2(63)=H2O2(13)+CO2(15) 1.464815e+08 1.345 -0.800
469. formyloxy(63) + CH2(T)(19) ⇔ CO2(15) + CH3(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4.03965e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -122.31
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -119.47
! Template reaction: Disproportionation ! Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(63)+CH2(T)(19)=CO2(15)+CH3(20) 4.039648e+12 0.000 0.000
470. HCO(16) + formyloxy(63) ⇔ CO2(15) + CH2O(21) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.24
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -97.05
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(16)+CHO2(63)=CO2(15)+CH2O(21) 1.810000e+14 0.000 0.000
471. formyloxy(63) + C2H(23) ⇔ CO2(15) + C2H2(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.30423e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -144.98
S298 (cal/mol*K) = -13.27
G298 (kcal/mol) = -141.02
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(63)+C2H(23)=CO2(15)+C2H2(24) 6.304228e+12 0.000 0.000
472. formyloxy(63) + CH2OH(34) ⇔ CO2(15) + CH3OH(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -108.57
S298 (cal/mol*K) = -10.36
G298 (kcal/mol) = -105.48
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(63)+CH2OH(34)=CO2(15)+CH3OH(27) 1.127852e+12 0.000 0.000
473. formyloxy(63) + CH3O(28) ⇔ CO2(15) + CH3OH(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -117.04
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -115.08
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(63)+CH3O(28)=CO2(15)+CH3OH(27) 2.410000e+13 0.000 0.000
474. formyloxy(63) + HCCO(22) ⇔ CO2(15) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+12,'cm^3/(mol*s)'), n=-0.14, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -118.00
S298 (cal/mol*K) = -10.53
G298 (kcal/mol) = -114.86
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(63)+HCCO(22)=CO2(15)+CH2CO(29) 6.459636e+12 -0.140 1.200
475. formyloxy(63) + C2H3(30) ⇔ CO2(15) + C2H4(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+12,'cm^3/(mol*s)'), n=-0.14, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -122.59
S298 (cal/mol*K) = -12.88
G298 (kcal/mol) = -118.76
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(63)+C2H3(30)=CO2(15)+C2H4(31) 6.459636e+12 -0.140 1.200
476. formyloxy(63) + C2H5(33) ⇔ CO2(15) + C2H6(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(2.30677e+12,'cm^3/(mol*s)'), n=-0.07, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -112.88
S298 (cal/mol*K) = -13.75
G298 (kcal/mol) = -108.78
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(63)+C2H5(33)=CO2(15)+C2H6(32) 2.306766e+12 -0.070 1.200
477. formyloxy(63) + ketene(T)(48) ⇔ CO2(15) + CH2CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;COpri_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.48
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -95.43
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;COpri_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation CHO2(63)+C2H2O(48)=CO2(15)+CH2CHO(36) 2.000000e+13 0.000 4.000
478. formyloxy(63) + CH2CHO(36) ⇔ CO2(15) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+5.9+6.0
Arrhenius(A=(1.65995e+12,'cm^3/(mol*s)'), n=-0.047, Ea=(1.024,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -107.93
S298 (cal/mol*K) = -8.22
G298 (kcal/mol) = -105.48
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(63)+CH2CHO(36)=CO2(15)+CH3CHO(37) 1.659953e+12 -0.047 1.024
479. formyloxy(63) + CH3CO(35) ⇔ CO2(15) + CH3CHO(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -101.24
S298 (cal/mol*K) = -10.11
G298 (kcal/mol) = -98.22
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(63)+CH3CO(35)=CO2(15)+CH3CHO(37) 1.810000e+14 0.000 0.000
480. formyloxy(63) + CH3(20) ⇔ CO2(15) + CH4(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.6+5.5+5.4
Arrhenius(A=(1.18113e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -11.32
G298 (kcal/mol) = -113.52
! Template reaction: Disproportionation ! Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(63)+CH3(20)=CO2(15)+CH4(3) 1.181128e+13 -0.500 0.000
481. formyloxy(63) + [CH2]O[O](67) ⇔ CO2(15) + CH3OO(201) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -112.83
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = -109.39
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(63)+CH2O2(67)=CO2(15)+CH3OO(201) 1.127852e+12 0.000 0.000
482. O(6) + formyloxy(63) ⇔ formylperoxy(90) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.4+7.5+7.6
Arrhenius(A=(2.46289e+10,'cm^3/(mol*s)'), n=0.968, Ea=(-0.479,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -54.54
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = -44.81
! Template reaction: Birad_R_Recombination ! Flux pairs: CHO2(63), CHO3(90); O(6), CHO3(90); ! Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination O(6)+CHO2(63)=CHO3(90) 2.462893e+10 0.968 -0.479
483. formyloxy(63) ⇔ HOCO(62) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+7.9+9.8+10.8
Arrhenius(A=(4.3e+14,'s^-1'), n=-0.27, Ea=(27.24,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;O_rad_out;XH_out] for rate rule [R2H_S;O_rad_out;CO_H_out] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -13.43
! Template reaction: intra_H_migration ! Flux pairs: CHO2(63), HOCO(62); ! Estimated using template [R2H_S;O_rad_out;XH_out] for rate rule [R2H_S;O_rad_out;CO_H_out] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration CHO2(63)=HOCO(62) 4.300000e+14 -0.270 27.240
484. CH(18) + formyloxy(63) ⇔ CO2(15) + CH2(S)(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.2+6.3
Arrhenius(A=(2.52428e+12,'cm^3/(mol*s)'), n=0, Ea=(1.333,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;COpri_Rrad] for rate rule [CH_doublet;COpri_Orad] Euclidian distance = 3.1622776601683795 family: Disproportionation""")
H298 (kcal/mol) = -103.69
S298 (cal/mol*K) = -7.80
G298 (kcal/mol) = -101.37
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;COpri_Rrad] for rate rule [CH_doublet;COpri_Orad] ! Euclidian distance = 3.1622776601683795 ! family: Disproportionation CH(18)+CHO2(63)=CO2(15)+CH2(S)(26) 2.524285e+12 0.000 1.333
485. O(6) + HCO(16) ⇔ formyloxy(63) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.9
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [CO_pri_rad;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -99.94
S298 (cal/mol*K) = -31.66
G298 (kcal/mol) = -90.51
! Template reaction: Birad_R_Recombination ! Flux pairs: HCO(16), CHO2(63); O(6), CHO2(63); ! Estimated using template [Y_rad;O_birad] for rate rule [CO_pri_rad;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(6)+HCO(16)=CHO2(63) 1.298065e+09 1.068 -2.091
486. O2(S)(997) → O2(4) Singlet_Val6_to_triplet
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+10.6+10.6+10.6
Arrhenius(A=(4.5e+10,'s^-1'), n=0, Ea=(0.397,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 0 O2(S) => O2(T) in Singlet_Val6_to_triplet/training This reaction matched rate rule [O2] family: Singlet_Val6_to_triplet""")
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! Template reaction: Singlet_Val6_to_triplet ! Flux pairs: O2(S)(997), O2(4); ! Matched reaction 0 O2(S) => O2(T) in Singlet_Val6_to_triplet/training ! This reaction matched rate rule [O2] ! family: Singlet_Val6_to_triplet O2(S)(997)=>O2(4) 4.500000e+10 0.000 0.397
487. CH2(T)(19) + ketene(T)(48) ⇔ CH3(20) + HCCO(22) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4.03965e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.98
S298 (cal/mol*K) = -4.15
G298 (kcal/mol) = -53.75
! Template reaction: Disproportionation ! Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2(T)(19)+C2H2O(48)=CH3(20)+HCCO(22) 4.039648e+12 0.000 0.000
488. CH2(T)(19) + CH2CO(29) ⇔ CH3(20) + HCCO(22) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.6+6.1+6.4
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;Y_1centerbirad] for rate rule [Cd_Cdd/H2;CH2_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -4.60
! Template reaction: H_Abstraction ! Estimated using template [Cd_Cdd/H2;Y_1centerbirad] for rate rule [Cd_Cdd/H2;CH2_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(T)(19)+CH2CO(29)=CH3(20)+HCCO(22) 2.000000e+13 0.000 8.000
489. HCO(16) + ketene(T)(48) ⇔ CH2O(21) + HCCO(22) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -32.91
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -31.33
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(16)+C2H2O(48)=CH2O(21)+HCCO(22) 1.810000e+14 0.000 0.000
490. CH2O(21) + HCCO(22) ⇔ HCO(16) + CH2CO(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+3.4+4.7+5.5
Arrhenius(A=(186.489,'cm^3/(mol*s)'), n=3.18, Ea=(11.165,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.76
S298 (cal/mol*K) = 0.18
G298 (kcal/mol) = -17.81
! Template reaction: H_Abstraction ! Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(21)+HCCO(22)=HCO(16)+CH2CO(29) 1.864894e+02 3.180 11.165
491. HCCO(22) + ketene(T)(48) ⇔ HCCO(22) + CH2CO(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -50.67
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -49.14
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation HCCO(22)+C2H2O(48)=HCCO(22)+CH2CO(29) 2.410000e+12 0.000 6.000
492. [CH2]O[O](67) + C2H3(30) ⇔ CH3OO(201) + C2H2(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.43
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -62.37
! Template reaction: Disproportionation ! Flux pairs: CH2O2(67), CH3OO(201); C2H3(30), C2H2(24); ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O2(67)+C2H3(30)=CH3OO(201)+C2H2(24) 4.000000e+13 0.000 0.000
493. ketene(T)(48) + C2H3(30) ⇔ C2H2(24) + CH2CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.7+7.7
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -51.08
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -48.41
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2O(48)+C2H3(30)=C2H2(24)+CH2CHO(36) 1.000000e+14 0.000 2.390
494. C2H(23) + CH3CHO(37) ⇔ C2H2(24) + CH2CHO(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Ct_rad/Ct] for rate rule [C/H3/CO;Ct_rad/Ct] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -37.04
S298 (cal/mol*K) = -5.05
G298 (kcal/mol) = -35.54
! Template reaction: H_Abstraction ! Estimated using template [C/H3/OneDe;Ct_rad/Ct] for rate rule [C/H3/CO;Ct_rad/Ct] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C2H(23)+CH3CHO(37)=C2H2(24)+CH2CHO(36) 1.000000e+13 0.000 0.000
495. HCCO(22) + C2H6(32) ⇔ CH2CO(29) + C2H5(33) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+2.3+4.3+5.5
Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(17,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 888 used for C/H3/Cs\H3;Cd_Cdd_rad/H Exact match found for rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.12
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = -6.08
! Template reaction: H_Abstraction ! From training reaction 888 used for C/H3/Cs\H3;Cd_Cdd_rad/H ! Exact match found for rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction HCCO(22)+C2H6(32)=CH2CO(29)+C2H5(33) 9.900000e-02 4.340 17.000
496. ketene(T)(48) + CH3CO(35) ⇔ CH2CO(29) + CH2CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_COrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -43.97
S298 (cal/mol*K) = -7.01
G298 (kcal/mol) = -41.88
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_COrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H2O(48)+CH3CO(35)=CH2CO(29)+CH2CHO(36) 3.900000e+13 0.000 0.000
497. ketene(T)(48) + CH2CHO(36) ⇔ CH2CO(29) + CH2CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.9+4.3+4.5
Arrhenius(A=(1.42710e+11,'cm^3/(mol*s)'), n=-0.021, Ea=(5.308,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [Y_1centerbirad;Cdpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -50.67
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -49.14
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [Y_1centerbirad;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation C2H2O(48)+CH2CHO(36)=CH2CO(29)+CH2CHO(36) 1.427105e+11 -0.021 5.308
498. HCCO(22) + CH3CHO(37) ⇔ CH2CO(29) + CH2CHO(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+2.2+3.8+4.8
Arrhenius(A=(0.00619098,'cm^3/(mol*s)'), n=4.34, Ea=(12.1,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Cd_Cdd_rad/H] for rate rule [C/H3/CO;Cd_Cdd_rad/H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.07
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = -9.38
! Template reaction: H_Abstraction ! Estimated using template [C/H3/OneDe;Cd_Cdd_rad/H] for rate rule [C/H3/CO;Cd_Cdd_rad/H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction HCCO(22)+CH3CHO(37)=CH2CO(29)+CH2CHO(36) 6.190983e-03 4.340 12.100
499. CH3O(28) + CH2CO(29) ⇔ CH3OH(27) + HCCO(22) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4-0.7+1.9+3.3
Arrhenius(A=(0.0042,'cm^3/(mol*s)'), n=4.36, Ea=(24.679,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;O_sec_rad] for rate rule [Cd_Cdd/H2;O_rad/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.96
S298 (cal/mol*K) = 3.94
G298 (kcal/mol) = -0.21
! Template reaction: H_Abstraction ! Estimated using template [Cd_Cdd/H2;O_sec_rad] for rate rule [Cd_Cdd/H2;O_rad/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3O(28)+CH2CO(29)=CH3OH(27)+HCCO(22) 4.200000e-03 4.360 24.679
501. CH2(S)(26) + C2H5(33) ⇔ npropyl(198) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.9+6.9
Arrhenius(A=(2.15646e+11,'cm^3/(mol*s)'), n=0.444, Ea=(-1.216,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene-HH;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -107.20
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = -96.77
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(26), C3H7(198); C2H5(33), C3H7(198); ! Estimated using an average for rate rule [carbene-HH;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_carbene CH2(S)(26)+C2H5(33)=C3H7(198) 2.156457e+11 0.444 -1.216
502. CH2(T)(19) + C2H5(33) ⇔ npropyl(198) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(1.04989e+12,'cm^3/(mol*s)'), n=0.418, Ea=(-0.453,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad] Euclidian distance = 4.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -98.22
S298 (cal/mol*K) = -36.45
G298 (kcal/mol) = -87.36
! Template reaction: Birad_R_Recombination ! Flux pairs: C2H5(33), C3H7(198); CH2(T)(19), C3H7(198); ! Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad] ! Euclidian distance = 4.0 ! family: Birad_R_Recombination CH2(T)(19)+C2H5(33)=C3H7(198) 1.049894e+12 0.418 -0.453
503. CO2(15) + CH3(20) ⇔ acetyloxy(141) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+2.5+3.9+4.7
Arrhenius(A=(8.04e+06,'cm^3/(mol*s)'), n=1.68, Ea=(15.766,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ-HHH] for rate rule [CO2;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 58.9 to 66.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.08
S298 (cal/mol*K) = -29.69
G298 (kcal/mol) = 22.92
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(20), S(141); CO2(15), S(141); ! Estimated using template [Cdd_Od;CsJ-HHH] for rate rule [CO2;CsJ-HHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 58.9 to 66.0 kJ/mol to match endothermicity of reaction. CO2(15)+CH3(20)=S(141) 8.040000e+06 1.680 15.766
504. O(6) + CH3CO(35) ⇔ acetyloxy(141) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.9
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [CO_rad/NonDe;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -102.18
S298 (cal/mol*K) = -34.49
G298 (kcal/mol) = -91.90
! Template reaction: Birad_R_Recombination ! Flux pairs: CH3CO(35), S(141); O(6), S(141); ! Estimated using template [Y_rad;O_birad] for rate rule [CO_rad/NonDe;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(6)+CH3CO(35)=S(141) 1.298065e+09 1.068 -2.091
506. CH2(S)(26) + C2H3(30) ⇔ propen1yl(195) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(1.43764e+11,'cm^3/(mol*s)'), n=0.444, Ea=(-1.216,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene-HH;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -109.64
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -98.88
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(26), C3H5(195); C2H3(30), C3H5(195); ! Estimated using an average for rate rule [carbene-HH;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene CH2(S)(26)+C2H3(30)=C3H5(195) 1.437638e+11 0.444 -1.216
507. CO(14) + CH3O(28) ⇔ CH3OCO(117) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+0.9+1.1+1.2
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(3,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 9 CH3O + CO <=> C2H3O2 in R_Addition_COm/training This reaction matched rate rule [COm;O_rad/NonDe] family: R_Addition_COm""")
H298 (kcal/mol) = -16.18
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -6.92
! Template reaction: R_Addition_COm ! Flux pairs: CH3O(28), S(117); CO(14), S(117); ! Matched reaction 9 CH3O + CO <=> C2H3O2 in R_Addition_COm/training ! This reaction matched rate rule [COm;O_rad/NonDe] ! family: R_Addition_COm CO(14)+CH3O(28)=S(117) 3.410000e+07 0.000 3.000
508. CO2(15) + CH3(20) ⇔ CH3OCO(117) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+1.0+3.1+4.2
Arrhenius(A=(23362.8,'cm^3/(mol*s)'), n=2.536, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.35
S298 (cal/mol*K) = -26.92
G298 (kcal/mol) = 29.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(20), S(117); CO2(15), S(117); ! Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. CO2(15)+CH3(20)=S(117) 2.336277e+04 2.536 22.857
509. HOCO(62) + CH2(S)(26) ⇔ CH3OCO(117) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(7.18819e+10,'cm^3/(mol*s)'), n=0.444, Ea=(-1.216,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene-HH;R_H] Euclidian distance = 0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -96.48
S298 (cal/mol*K) = -34.89
G298 (kcal/mol) = -86.08
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(26), S(117); HOCO(62), S(117); ! Estimated using an average for rate rule [carbene-HH;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_carbene HOCO(62)+CH2(S)(26)=S(117) 7.188190e+10 0.444 -1.216
510. CH2(T)(19) + C2H(23) ⇔ C3H3(4828) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(1.04989e+12,'cm^3/(mol*s)'), n=0.418, Ea=(-0.453,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Ct_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -145.06
S298 (cal/mol*K) = -37.65
G298 (kcal/mol) = -133.84
! Template reaction: Birad_R_Recombination ! Flux pairs: C2H(23), C3H3(4828); CH2(T)(19), C3H3(4828); ! Estimated using template [Y_rad;Birad] for rate rule [Ct_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination CH2(T)(19)+C2H(23)=C3H3(4828) 1.049894e+12 0.418 -0.453
511. O2(4) + C3H3(4828) ⇔ C#CCO[O](5308) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.6+6.0+6.2
Arrhenius(A=(47800,'cm^3/(mol*s)'), n=2.243, Ea=(-1.064,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 41 C3H3 + O2 <=> C3H3O2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing] family: R_Recombination""")
H298 (kcal/mol) = -19.98
S298 (cal/mol*K) = -34.18
G298 (kcal/mol) = -9.79
! Template reaction: R_Recombination ! Flux pairs: C3H3(4828), S(5308); O2(4), S(5308); ! Matched reaction 41 C3H3 + O2 <=> C3H3O2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing] ! family: R_Recombination O2(4)+C3H3(4828)=S(5308) 4.780000e+04 2.243 -1.064
512. [CH2]O[O](67) + C2H(23) ⇔ C#CCO[O](5308) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(1.06477e+11,'cm^3/(mol*s)'), n=0.348, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -123.66
S298 (cal/mol*K) = -42.79
G298 (kcal/mol) = -110.91
! Template reaction: R_Recombination ! Flux pairs: C2H(23), S(5308); CH2O2(67), S(5308); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(67)+C2H(23)=S(5308) 1.064770e+11 0.348 0.000
513. O2(4) + C3H3(4828) ⇔ CDCDCO[O](5307) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.1+5.6+6.0
Arrhenius(A=(8270,'cm^3/(mol*s)'), n=2.525, Ea=(1.989,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42 C3H3-2 + O2 <=> C3H3O2-2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R] family: R_Recombination""")
H298 (kcal/mol) = -21.88
S298 (cal/mol*K) = -35.50
G298 (kcal/mol) = -11.30
! Template reaction: R_Recombination ! Flux pairs: C3H3(4828), S(5307); O2(4), S(5307); ! Matched reaction 42 C3H3-2 + O2 <=> C3H3O2-2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R] ! family: R_Recombination O2(4)+C3H3(4828)=S(5307) 8.270000e+03 2.525 1.989
514. CDCDCO[O](5307) ⇔ CD[C]C1OO1(5748) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+9.4+10.3+10.8
Arrhenius(A=(2.65471e+09,'s^-1'), n=0.753, Ea=(10.495,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = 9.97
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = 10.12
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(5307), S(5748); ! Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Exocyclic S(5307)=S(5748) 2.654713e+09 0.753 10.495
515. C#CCO[O](5308) ⇔ [C]1DCOOC1(5414) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+8.9+10.0+10.5
Arrhenius(A=(3.47e+11,'s^-1'), n=0.15, Ea=(14,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 8.38
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = 9.19
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(5308), S(5414); ! Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(5308)=S(5414) 3.470000e+11 0.150 14.000
516. CDCDCO[O](5307) ⇔ [C]1DCOOC1(5414) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+8.0+9.2+9.7
Arrhenius(A=(6.01304e+12,'s^-1'), n=-0.372, Ea=(16.645,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R5_linear;doublebond_intra_CdCdd;radadd_intra] for rate rule [R5_linear;doublebond_intra_CdCdd;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 10.29
S298 (cal/mol*K) = -1.41
G298 (kcal/mol) = 10.71
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(5307), S(5414); ! Estimated using template [R5_linear;doublebond_intra_CdCdd;radadd_intra] for rate rule [R5_linear;doublebond_intra_CdCdd;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(5307)=S(5414) 6.013036e+12 -0.372 16.645
517. CH3CH2CO(127) ⇔ CO(14) + C2H5(33) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+10.9+12.1+12.7
Arrhenius(A=(8.417e+12,'s^-1'), n=0.428, Ea=(15.009,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2 C3H5O <=> CO + C2H5 in R_Addition_COm/training This reaction matched rate rule [COm;CH2CH3] family: R_Addition_COm""")
H298 (kcal/mol) = 9.53
S298 (cal/mol*K) = 31.58
G298 (kcal/mol) = 0.12
! Template reaction: R_Addition_COm ! Flux pairs: C3H5O(127), C2H5(33); C3H5O(127), CO(14); ! Matched reaction 2 C3H5O <=> CO + C2H5 in R_Addition_COm/training ! This reaction matched rate rule [COm;CH2CH3] ! family: R_Addition_COm C3H5O(127)=CO(14)+C2H5(33) 8.417000e+12 0.428 15.009
518. CH3CH2CO(127) ⇔ CH3(20) + CH2CO(29) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+4.5+7.8+9.5
Arrhenius(A=(2.977e+09,'s^-1'), n=1.37, Ea=(41.408,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 209 C3H5O-2 <=> C2H2O-2 + CH3 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Ck;CsJ-HHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 30.40
S298 (cal/mol*K) = 29.39
G298 (kcal/mol) = 21.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5O(127), CH3(20); C3H5O(127), CH2CO(29); ! Matched reaction 209 C3H5O-2 <=> C2H2O-2 + CH3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Ck;CsJ-HHH] ! family: R_Addition_MultipleBond C3H5O(127)=CH3(20)+CH2CO(29) 2.977000e+09 1.370 41.408
519. CH2(S)(26) + CH3CO(35) ⇔ CH3CH2CO(127) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.9+6.9
Arrhenius(A=(2.15646e+11,'cm^3/(mol*s)'), n=0.444, Ea=(-1.216,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene-HH;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -107.19
S298 (cal/mol*K) = -34.26
G298 (kcal/mol) = -96.98
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(26), C3H5O(127); CH3CO(35), C3H5O(127); ! Estimated using an average for rate rule [carbene-HH;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_carbene CH2(S)(26)+CH3CO(35)=C3H5O(127) 2.156457e+11 0.444 -1.216
520. CO(14) + C3H3(4828) ⇔ C#CC[C]DO(5238) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.8+5.5+5.8
Arrhenius(A=(7.0706e+08,'cm^3/(mol*s)'), n=1.094, Ea=(5.868,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [COm;C_pri_rad] for rate rule [COm;C_rad/H2/Ct] Euclidian distance = 1.0 family: R_Addition_COm""")
H298 (kcal/mol) = 1.66
S298 (cal/mol*K) = -32.55
G298 (kcal/mol) = 11.36
! Template reaction: R_Addition_COm ! Flux pairs: C3H3(4828), S(5238); CO(14), S(5238); ! Estimated using template [COm;C_pri_rad] for rate rule [COm;C_rad/H2/Ct] ! Euclidian distance = 1.0 ! family: R_Addition_COm CO(14)+C3H3(4828)=S(5238) 7.070602e+08 1.094 5.868
521. C2H(23) + CH2CO(29) ⇔ C#CC[C]DO(5238) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.4+4.6+5.2
Arrhenius(A=(560775,'cm^3/(mol*s)'), n=2.011, Ea=(10.804,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Ck;CJ] for rate rule [Cds-HH_Ck;CtJ_Ct] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -64.49
S298 (cal/mol*K) = -34.06
G298 (kcal/mol) = -54.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2CO(29), S(5238); C2H(23), S(5238); ! Estimated using template [Cds-HH_Ck;CJ] for rate rule [Cds-HH_Ck;CtJ_Ct] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond C2H(23)+CH2CO(29)=S(5238) 5.607753e+05 2.011 10.804
522. C3H3(4828) ⇔ [C]1DCC1(5215) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4-0.2+3.9+6.1
Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(54,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 143 C3H3 <=> C3H3-2 in Intra_R_Add_Endocyclic/training This reaction matched rate rule [R3;doublebond_intra_CdCdd;radadd_intra_cdsingleH] family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 39.91
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = 39.96
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C3H3(4828), C3H3(5215); ! Matched reaction 143 C3H3 <=> C3H3-2 in Intra_R_Add_Endocyclic/training ! This reaction matched rate rule [R3;doublebond_intra_CdCdd;radadd_intra_cdsingleH] ! family: Intra_R_Add_Endocyclic C3H3(4828)=C3H3(5215) 1.050000e+08 1.192 54.000
523. CO(14) + C3H3(4828) ⇔ CDCDC[C]DO(5236) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.1+4.5+4.7
Arrhenius(A=(1.51e+11,'cm^3/(mol*s)'), n=0, Ea=(4.81,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 7 used for COm;Cd_pri_rad Exact match found for rate rule [COm;Cd_pri_rad] Euclidian distance = 0 family: R_Addition_COm""")
H298 (kcal/mol) = -3.74
S298 (cal/mol*K) = -34.28
G298 (kcal/mol) = 6.48
! Template reaction: R_Addition_COm ! Flux pairs: C3H3(4828), S(5236); CO(14), S(5236); ! From training reaction 7 used for COm;Cd_pri_rad ! Exact match found for rate rule [COm;Cd_pri_rad] ! Euclidian distance = 0 ! family: R_Addition_COm CO(14)+C3H3(4828)=S(5236) 1.510000e+11 0.000 4.810
525. O2(4) + propen1yl(195) ⇔ HO2(12) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+1.7+3.1+3.8
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(18.5,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 180 used for O2b;Cds/H/NonDe_d_Rrad Exact match found for rate rule [O2b;Cds/H/NonDe_d_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -17.03
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -16.94
! Template reaction: Disproportionation ! Flux pairs: C3H5(195), C3H4(2596); O2(4), HO2(12); ! From training reaction 180 used for O2b;Cds/H/NonDe_d_Rrad ! Exact match found for rate rule [O2b;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(4)+C3H5(195)=HO2(12)+C3H4(2596) 6.000000e+11 0.000 18.500
527. O(6) + propyne(2596) ⇔ OH(7) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.3+5.4+6.1
Arrhenius(A=(7.86726,'cm^3/(mol*s)'), n=3.605, Ea=(6.323,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;O_atom_triplet] for rate rule [C/H3/Ct;O_atom_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = 7.11
G298 (kcal/mol) = -12.91
! Template reaction: H_Abstraction ! Estimated using template [C/H3/OneDe;O_atom_triplet] for rate rule [C/H3/Ct;O_atom_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction O(6)+C3H4(2596)=OH(7)+C3H3(4828) 7.867260e+00 3.605 6.323
531. H2O2(13) + C3H3(4828) ⇔ HO2(12) + propyne(2596) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.4+4.2+4.6
Arrhenius(A=(17773.6,'cm^3/(mol*s)'), n=2.11, Ea=(5.43,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;C_pri_rad] for rate rule [H2O2;C_rad/H2/Ct] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.08
S298 (cal/mol*K) = -2.81
G298 (kcal/mol) = -4.25
! Template reaction: H_Abstraction ! Estimated using template [H2O2;C_pri_rad] for rate rule [H2O2;C_rad/H2/Ct] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(13)+C3H3(4828)=HO2(12)+C3H4(2596) 1.777358e+04 2.110 5.430
532. CH2(T)(19) + propyne(2596) ⇔ CH3(20) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.2+5.3+6.0
Arrhenius(A=(71.501,'cm^3/(mol*s)'), n=3.312, Ea=(7.071,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Y_1centerbirad] for rate rule [C/H3/Ct;CH2_triplet] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.48
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -18.91
! Template reaction: H_Abstraction ! Estimated using template [C/H3/OneDe;Y_1centerbirad] for rate rule [C/H3/Ct;CH2_triplet] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2(T)(19)+C3H4(2596)=CH3(20)+C3H3(4828) 7.150102e+01 3.312 7.071
533. CH2O(21) + C3H3(4828) ⇔ HCO(16) + propyne(2596) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.4+4.7+5.4
Arrhenius(A=(18.3616,'cm^3/(mol*s)'), n=3.375, Ea=(9.06,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/Ct] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.59
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -3.51
! Template reaction: H_Abstraction ! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/Ct] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(21)+C3H3(4828)=HCO(16)+C3H4(2596) 1.836164e+01 3.375 9.060
535. HCCO(22) + propyne(2596) ⇔ CH2CO(29) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.7+4.3+5.3
Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(11.5,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1244 used for C/H3/Ct;Cd_Cdd_rad/H Exact match found for rate rule [C/H3/Ct;Cd_Cdd_rad/H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.17
S298 (cal/mol*K) = 0.46
G298 (kcal/mol) = -14.31
! Template reaction: H_Abstraction ! From training reaction 1244 used for C/H3/Ct;Cd_Cdd_rad/H ! Exact match found for rate rule [C/H3/Ct;Cd_Cdd_rad/H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction HCCO(22)+C3H4(2596)=CH2CO(29)+C3H3(4828) 1.530000e-02 4.340 11.500
536. C2H3(30) + propyne(2596) ⇔ C2H4(31) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.2+6.0+6.6
Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(0.6,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1230 C3H4 + C2H3 <=> C2H4 + C3H3-2 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Ct] family: H_Abstraction""")
H298 (kcal/mol) = -18.76
S298 (cal/mol*K) = -1.89
G298 (kcal/mol) = -18.20
! Template reaction: H_Abstraction ! Matched reaction 1230 C3H4 + C2H3 <=> C2H4 + C3H3-2 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Ct] ! family: H_Abstraction C2H3(30)+C3H4(2596)=C2H4(31)+C3H3(4828) 2.076000e-02 4.340 0.600
537. C2H6(32) + C3H3(4828) ⇔ C2H5(33) + propyne(2596) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+2.2+4.1+5.2
Arrhenius(A=(0.04464,'cm^3/(mol*s)'), n=4.34, Ea=(15.9,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 875 C3H3-2 + C2H6 <=> C3H4 + C2H5 in H_Abstraction/training This reaction matched rate rule [C/H3/Cs\H3;C_rad/H2/Ct] family: H_Abstraction""")
H298 (kcal/mol) = 9.05
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = 8.22
! Template reaction: H_Abstraction ! Matched reaction 875 C3H3-2 + C2H6 <=> C3H4 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [C/H3/Cs\H3;C_rad/H2/Ct] ! family: H_Abstraction C2H6(32)+C3H3(4828)=C2H5(33)+C3H4(2596) 4.464000e-02 4.340 15.900
538. CH2CHO(36) + propyne(2596) ⇔ CH3CHO(37) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.5+4.1+5.1
Arrhenius(A=(0.00928346,'cm^3/(mol*s)'), n=4.34, Ea=(11.333,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/CO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.10
S298 (cal/mol*K) = 2.77
G298 (kcal/mol) = -4.93
! Template reaction: H_Abstraction ! Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/CO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2CHO(36)+C3H4(2596)=CH3CHO(37)+C3H3(4828) 9.283464e-03 4.340 11.333
539. CH3CHO(37) + C3H3(4828) ⇔ CH3CO(35) + propyne(2596) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.0+4.5+4.8
Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0, Ea=(7.21,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO/H/Cs;C_pri_rad] for rate rule [CO/H/Cs;C_rad/H2/Ct] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -0.89
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Estimated using template [CO/H/Cs;C_pri_rad] for rate rule [CO/H/Cs;C_rad/H2/Ct] ! Euclidian distance = 1.0 ! family: H_Abstraction CH3CHO(37)+C3H3(4828)=CH3CO(35)+C3H4(2596) 3.800000e+11 0.000 7.210
541. [CH2]O[O](67) + propyne(2596) ⇔ CH3OO(201) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.5+4.1+5.1
Arrhenius(A=(0.00928346,'cm^3/(mol*s)'), n=4.34, Ea=(11.333,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.00
S298 (cal/mol*K) = -0.56
G298 (kcal/mol) = -8.83
! Template reaction: H_Abstraction ! Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2O2(67)+C3H4(2596)=CH3OO(201)+C3H3(4828) 9.283464e-03 4.340 11.333
542. CH3O(28) + propyne(2596) ⇔ CH3OH(27) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.5+6.0
Arrhenius(A=(1385.69,'cm^3/(mol*s)'), n=2.845, Ea=(4.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/OneDe;O_rad/NonDeC] + [C/H3/Ct;O_sec_rad] for rate rule [C/H3/Ct;O_rad/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -13.21
S298 (cal/mol*K) = 4.40
G298 (kcal/mol) = -14.52
! Template reaction: H_Abstraction ! Estimated using average of templates [C/H3/OneDe;O_rad/NonDeC] + [C/H3/Ct;O_sec_rad] for rate rule [C/H3/Ct;O_rad/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3O(28)+C3H4(2596)=CH3OH(27)+C3H3(4828) 1.385695e+03 2.845 4.686
543. CH2OH(34) + propyne(2596) ⇔ CH3OH(27) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.5+4.1+5.1
Arrhenius(A=(0.00928346,'cm^3/(mol*s)'), n=4.34, Ea=(11.333,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.74
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -4.92
! Template reaction: H_Abstraction ! Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2OH(34)+C3H4(2596)=CH3OH(27)+C3H3(4828) 9.283464e-03 4.340 11.333
544. CH2(S)(26) + C2H2(24) ⇔ propyne(2596) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.9
Arrhenius(A=(6.63e+07,'cm^3/(mol*s)'), n=1.475, Ea=(-1.651,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 0 CH2 + C2H2 <=> CH3CCH in 1,2_Insertion_carbene/training This reaction matched rate rule [carbene-HH;acetylene] family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -112.90
S298 (cal/mol*K) = -33.94
G298 (kcal/mol) = -102.78
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(26), C3H4(2596); C2H2(24), C3H4(2596); ! Matched reaction 0 CH2 + C2H2 <=> CH3CCH in 1,2_Insertion_carbene/training ! This reaction matched rate rule [carbene-HH;acetylene] ! family: 1,2_Insertion_carbene CH2(S)(26)+C2H2(24)=C3H4(2596) 6.630000e+07 1.475 -1.651
545. CH3(20) + C2H(23) ⇔ propyne(2596) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -126.58
S298 (cal/mol*K) = -39.09
G298 (kcal/mol) = -114.93
! Template reaction: R_Recombination ! Flux pairs: C2H(23), C3H4(2596); CH3(20), C3H4(2596); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R Total ! Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R] ! Euclidian distance = 0 ! family: R_Recombination CH3(20)+C2H(23)=C3H4(2596) 1.000000e+14 -0.000 0.000
547. OH(7) + propen1yl(195) ⇔ H2O(9) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 184 used for O_pri_rad;Cds/H/NonDe_d_Rrad Exact match found for rate rule [O_pri_rad;Cds/H/NonDe_d_Rrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -86.43
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -85.01
! Template reaction: Disproportionation ! Flux pairs: OH(7), H2O(9); C3H5(195), C3H4(2596); ! From training reaction 184 used for O_pri_rad;Cds/H/NonDe_d_Rrad ! Exact match found for rate rule [O_pri_rad;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 0 ! family: Disproportionation OH(7)+C3H5(195)=H2O(9)+C3H4(2596) 2.000000e+13 0.000 0.000
548. HO2(12) + propen1yl(195) ⇔ H2O2(13) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.9+7.1+7.3
Arrhenius(A=(5.2915e+08,'cm^3/(mol*s)'), n=1.345, Ea=(-0.805,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cds/H/NonDe_d_Rrad] + [O_rad/NonDeO;CH_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H/NonDe_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.60
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -53.19
! Template reaction: Disproportionation ! Flux pairs: HO2(12), H2O2(13); C3H5(195), C3H4(2596); ! Estimated using average of templates [O_rad;Cds/H/NonDe_d_Rrad] + [O_rad/NonDeO;CH_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HO2(12)+C3H5(195)=H2O2(13)+C3H4(2596) 5.291503e+08 1.345 -0.805
550. HOCO(62) + C3H3(4828) ⇔ CO2(15) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/Ct;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -90.36
S298 (cal/mol*K) = -10.84
G298 (kcal/mol) = -87.13
! Template reaction: Disproportionation ! Flux pairs: C3H3(4828), C3H4(2596); HOCO(62), CO2(15); ! Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/Ct;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(62)+C3H3(4828)=CO2(15)+C3H4(2596) 5.946310e+12 0.000 0.000
551. formyloxy(63) + C3H3(4828) ⇔ CO2(15) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+5.9+6.0
Arrhenius(A=(1.65995e+12,'cm^3/(mol*s)'), n=-0.047, Ea=(1.024,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -103.83
S298 (cal/mol*K) = -10.99
G298 (kcal/mol) = -100.56
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(63)+C3H3(4828)=CO2(15)+C3H4(2596) 1.659953e+12 -0.047 1.024
552. CH2(T)(19) + propen1yl(195) ⇔ CH3(20) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.2+7.4
Arrhenius(A=(9.21954e+10,'cm^3/(mol*s)'), n=0.75, Ea=(0.75,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/NonDe_d_Rrad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -78.16
S298 (cal/mol*K) = -6.09
G298 (kcal/mol) = -76.35
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(19), CH3(20); C3H5(195), C3H4(2596); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH2(T)(19)+C3H5(195)=CH3(20)+C3H4(2596) 9.219544e+10 0.750 0.750
553. HCO(16) + propen1yl(195) ⇔ CH2O(21) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H/NonDe_d_Rrad] for rate rule [CO_pri_rad;Cds/H/NonDe_d_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -56.09
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -53.93
! Template reaction: Disproportionation ! Flux pairs: HCO(16), C3H4(2596); C3H5(195), CH2O(21); ! Estimated using template [Y_rad;Cds/H/NonDe_d_Rrad] for rate rule [CO_pri_rad;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HCO(16)+C3H5(195)=CH2O(21)+C3H4(2596) 1.000000e+11 0.000 0.000
554. CH2OH(34) + C3H3(4828) ⇔ CH2O(21) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/Ct;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -62.48
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -60.20
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/Ct;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2OH(34)+C3H3(4828)=CH2O(21)+C3H4(2596) 5.946310e+12 0.000 0.000
555. CH3O(28) + C3H3(4828) ⇔ CH2O(21) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -70.96
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = -69.80
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+C3H3(4828)=CH2O(21)+C3H4(2596) 3.450974e+13 -0.233 -0.043
556. C2H(23) + propen1yl(195) ⇔ C2H2(24) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H/NonDe_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/NonDe_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.83
S298 (cal/mol*K) = -9.80
G298 (kcal/mol) = -97.91
! Template reaction: Disproportionation ! Flux pairs: C2H(23), C3H4(2596); C3H5(195), C2H2(24); ! Estimated using template [Y_rad;Cds/H/NonDe_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H(23)+C3H5(195)=C2H2(24)+C3H4(2596) 1.000000e+11 0.000 0.000
557. C2H3(30) + C3H3(4828) ⇔ C2H2(24) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -56.43
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = -53.54
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(30)+C3H3(4828)=C2H2(24)+C3H4(2596) 4.000000e+13 0.000 0.000
558. CH2OH(34) + propen1yl(195) ⇔ CH3OH(27) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.8+6.0+6.1
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/O;Cds/H/NonDe_d_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -64.42
S298 (cal/mol*K) = -6.89
G298 (kcal/mol) = -62.36
! Template reaction: Disproportionation ! Flux pairs: CH2OH(34), CH3OH(27); C3H5(195), C3H4(2596); ! Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/O;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation CH2OH(34)+C3H5(195)=CH3OH(27)+C3H4(2596) 2.449490e+12 0.000 2.500
559. CH3O(28) + propen1yl(195) ⇔ CH3OH(27) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cds/H/NonDe_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H/NonDe_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -72.89
S298 (cal/mol*K) = -3.13
G298 (kcal/mol) = -71.96
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cds/H/NonDe_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3O(28)+C3H5(195)=CH3OH(27)+C3H4(2596) 2.000000e+13 0.000 0.000
560. HCCO(22) + propen1yl(195) ⇔ CH2CO(29) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -73.85
S298 (cal/mol*K) = -7.06
G298 (kcal/mol) = -71.75
! Template reaction: Disproportionation ! Flux pairs: HCCO(22), C3H4(2596); C3H5(195), CH2CO(29); ! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HCCO(22)+C3H5(195)=CH2CO(29)+C3H4(2596) 4.800000e+11 0.000 0.000
561. CH3CO(35) + C3H3(4828) ⇔ CH2CO(29) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -49.32
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = -47.02
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3CO(35)+C3H3(4828)=CH2CO(29)+C3H4(2596) 3.450974e+13 -0.233 -0.043
562. CH2CHO(36) + C3H3(4828) ⇔ CH2CO(29) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.1+4.6+4.8
Arrhenius(A=(2.85070e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/Ct;Cdpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -56.02
S298 (cal/mol*K) = -5.86
G298 (kcal/mol) = -54.28
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/Ct;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CH2CHO(36)+C3H3(4828)=CH2CO(29)+C3H4(2596) 2.850705e+11 0.000 6.000
563. C2H3(30) + propen1yl(195) ⇔ C2H4(31) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -78.44
S298 (cal/mol*K) = -9.41
G298 (kcal/mol) = -75.64
! Template reaction: Disproportionation ! Flux pairs: C2H3(30), C3H4(2596); C3H5(195), C2H4(31); ! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H3(30)+C3H5(195)=C2H4(31)+C3H4(2596) 4.800000e+11 0.000 0.000
564. C2H5(33) + C3H3(4828) ⇔ C2H4(31) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -56.37
S298 (cal/mol*K) = -8.51
G298 (kcal/mol) = -53.84
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(33)+C3H3(4828)=C2H4(31)+C3H4(2596) 3.450974e+13 -0.233 -0.043
565. C2H5(33) + propen1yl(195) ⇔ C2H6(32) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.8+6.0+6.1
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H/NonDe_d_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -68.73
S298 (cal/mol*K) = -10.29
G298 (kcal/mol) = -65.66
! Template reaction: Disproportionation ! Flux pairs: C2H5(33), C2H6(32); C3H5(195), C3H4(2596); ! Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation C2H5(33)+C3H5(195)=C2H6(32)+C3H4(2596) 2.449490e+12 0.000 2.500
566. CH2CHO(36) + propen1yl(195) ⇔ CH3CHO(37) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.8+6.0+6.1
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/CO;Cds/H/NonDe_d_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -63.78
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -62.37
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(36), C3H4(2596); C3H5(195), CH3CHO(37); ! Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/CO;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation CH2CHO(36)+C3H5(195)=CH3CHO(37)+C3H4(2596) 2.449490e+12 0.000 2.500
567. CH3CO(35) + propen1yl(195) ⇔ CH3CHO(37) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H/NonDe_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H/NonDe_d_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -57.09
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -55.11
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H/NonDe_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation CH3CO(35)+C3H5(195)=CH3CHO(37)+C3H4(2596) 1.000000e+11 0.000 0.000
569. [CH2]O[O](67) + propen1yl(195) ⇔ CH3OO(201) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.8+6.0+6.1
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/O;Cds/H/NonDe_d_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -68.68
S298 (cal/mol*K) = -8.09
G298 (kcal/mol) = -66.27
! Template reaction: Disproportionation ! Flux pairs: CH2O2(67), CH3OO(201); C3H5(195), C3H4(2596); ! Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/O;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation CH2O2(67)+C3H5(195)=CH3OO(201)+C3H4(2596) 2.449490e+12 0.000 2.500
570. C3H3(4828) + propen1yl(195) ⇔ propyne(2596) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.8+6.0+6.1
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H/NonDe_d_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -59.68
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -57.44
! Template reaction: Disproportionation ! Flux pairs: C3H3(4828), C3H4(2596); C3H5(195), C3H4(2596); ! Estimated using template [Cs_rad;Cds/H/NonDe_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation C3H3(4828)+C3H5(195)=C3H4(2596)+C3H4(2596) 2.449490e+12 0.000 2.500
571. H(5) + propyne(2596) ⇔ propen1yl(195) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.0+7.6+7.9
Arrhenius(A=(6.92e+08,'cm^3/(mol*s)'), n=1.64, Ea=(3.4,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2701 H + C3H4-4 <=> C3H5-5 in R_Addition_MultipleBond/training This reaction matched rate rule [Ct-Cs_Ct-H;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -32.34
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = -25.92
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(5), C3H5(195); C3H4(2596), C3H5(195); ! Matched reaction 2701 H + C3H4-4 <=> C3H5-5 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ct-Cs_Ct-H;HJ] ! family: R_Addition_MultipleBond H(5)+C3H4(2596)=C3H5(195) 6.920000e+08 1.640 3.400 DUPLICATE
572. O(6) + propen1yl(195) ⇔ OH(7) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.1+5.6+5.8
Arrhenius(A=(1.26367e+11,'cm^3/(mol*s)'), n=0.375, Ea=(5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H/NonDe_d_Rrad] + [O_atom_triplet;CH_d_Rrad] for rate rule [O_atom_triplet;Cds/H/NonDe_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.47
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -70.35
! Template reaction: Disproportionation ! Flux pairs: O(6), OH(7); C3H5(195), C3H4(2596); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H/NonDe_d_Rrad] + [O_atom_triplet;CH_d_Rrad] for rate rule ! [O_atom_triplet;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation O(6)+C3H5(195)=OH(7)+C3H4(2596) 1.263674e+11 0.375 5.000
573. ketene(T)(48) + C3H3(4828) ⇔ HCCO(22) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.1+4.6+4.8
Arrhenius(A=(2.85070e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/Ct;Cdpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -36.50
S298 (cal/mol*K) = -5.59
G298 (kcal/mol) = -34.84
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/Ct;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation C2H2O(48)+C3H3(4828)=HCCO(22)+C3H4(2596) 2.850705e+11 0.000 6.000
574. [C]=CC(7757) ⇔ propyne(2596) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+10.5+11.1+11.3
Arrhenius(A=(7.99854e+12,'s^-1'), n=-0.202, Ea=(8.145,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdHC] Euclidian distance = 1.7320508075688772 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -46.26
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -45.05
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C3H4(7757), C3H4(2596); ! Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdHC] ! Euclidian distance = 1.7320508075688772 ! family: Singlet_Carbene_Intra_Disproportionation C3H4(7757)=C3H4(2596) 7.998540e+12 -0.202 8.145
575. CH2(S)(26) + H2CC(25) ⇔ [C]=CC(7757) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.8+6.7+6.6
Arrhenius(A=(3.97e+13,'cm^3/(mol*s)'), n=-0.324, Ea=(-0.935,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene-HH;Cd_pri Exact match found for rate rule [carbene-HH;Cd_pri] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -35.23
G298 (kcal/mol) = -99.91
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(26), C3H4(7757); H2CC(25), C3H4(7757); ! From training reaction 4 used for carbene-HH;Cd_pri ! Exact match found for rate rule [carbene-HH;Cd_pri] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene CH2(S)(26)+H2CC(25)=C3H4(7757) 3.970000e+13 -0.324 -0.935
577. O(6) + allene(5216) ⇔ OH(7) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.9+6.4+6.7
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 4280 used for Cd_Cdd/H2;O_atom_triplet Exact match found for rate rule [Cd_Cdd/H2;O_atom_triplet] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.58
S298 (cal/mol*K) = 6.75
G298 (kcal/mol) = -13.59
! Template reaction: H_Abstraction ! From training reaction 4280 used for Cd_Cdd/H2;O_atom_triplet ! Exact match found for rate rule [Cd_Cdd/H2;O_atom_triplet] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction O(6)+C3H4(5216)=OH(7)+C3H3(4828) 4.000000e+13 0.000 8.000
581. H2O2(13) + C3H3(4828) ⇔ HO2(12) + allene(5216) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+4.6+4.6+4.7
Arrhenius(A=(3.52851e+07,'cm^3/(mol*s)'), n=0.897, Ea=(-1.454,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.30
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = -3.56
! Template reaction: H_Abstraction ! Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(13)+C3H3(4828)=HO2(12)+C3H4(5216) 3.528507e+07 0.897 -1.454
582. CH2(T)(19) + allene(5216) ⇔ CH3(20) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.9+6.4+6.7
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;Y_1centerbirad] for rate rule [Cd_Cdd/H2;CH2_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.27
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -19.59
! Template reaction: H_Abstraction ! Estimated using template [Cd_Cdd/H2;Y_1centerbirad] for rate rule [Cd_Cdd/H2;CH2_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH2(T)(19)+C3H4(5216)=CH3(20)+C3H3(4828) 4.000000e+13 0.000 8.000
583. CH2O(21) + C3H3(4828) ⇔ HCO(16) + allene(5216) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+3.4+4.7+5.5
Arrhenius(A=(186.489,'cm^3/(mol*s)'), n=3.18, Ea=(11.165,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.80
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = -2.82
! Template reaction: H_Abstraction ! Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(21)+C3H3(4828)=HCO(16)+C3H4(5216) 1.864894e+02 3.180 11.165
585. HCCO(22) + allene(5216) ⇔ CH2CO(29) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.5+5.1+6.1
Arrhenius(A=(0.1232,'cm^3/(mol*s)'), n=4.34, Ea=(11.9,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 3044 used for Cd_Cdd/H2;Cd_Cdd_rad/H Exact match found for rate rule [Cd_Cdd/H2;Cd_Cdd_rad/H] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.96
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -14.99
! Template reaction: H_Abstraction ! From training reaction 3044 used for Cd_Cdd/H2;Cd_Cdd_rad/H ! Exact match found for rate rule [Cd_Cdd/H2;Cd_Cdd_rad/H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction HCCO(22)+C3H4(5216)=CH2CO(29)+C3H3(4828) 1.232000e-01 4.340 11.900
586. C2H4(31) + C3H3(4828) ⇔ C2H3(30) + allene(5216) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+1.2+3.6+4.9
Arrhenius(A=(0.1052,'cm^3/(mol*s)'), n=4.34, Ea=(22.2,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1585 C3H3 + C2H4 <=> C3H4-1 + C2H3 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;Cd_Cdd_rad/H] family: H_Abstraction""")
H298 (kcal/mol) = 19.55
S298 (cal/mol*K) = 2.24
G298 (kcal/mol) = 18.88
! Template reaction: H_Abstraction ! Matched reaction 1585 C3H3 + C2H4 <=> C3H4-1 + C2H3 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;Cd_Cdd_rad/H] ! family: H_Abstraction C2H4(31)+C3H3(4828)=C2H3(30)+C3H4(5216) 1.052000e-01 4.340 22.200
587. C2H6(32) + C3H3(4828) ⇔ C2H5(33) + allene(5216) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+2.3+4.3+5.5
Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(17,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 888 C3H3 + C2H6 <=> C3H4-1 + C2H5 in H_Abstraction/training This reaction matched rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H] family: H_Abstraction""")
H298 (kcal/mol) = 9.83
S298 (cal/mol*K) = 3.11
G298 (kcal/mol) = 8.91
! Template reaction: H_Abstraction ! Matched reaction 888 C3H3 + C2H6 <=> C3H4-1 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H] ! family: H_Abstraction C2H6(32)+C3H3(4828)=C2H5(33)+C3H4(5216) 9.900000e-02 4.340 17.000
588. CH2CHO(36) + allene(5216) ⇔ CH3CHO(37) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.4+4.9+5.9
Arrhenius(A=(0.0608166,'cm^3/(mol*s)'), n=4.34, Ea=(11.183,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/CO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.89
S298 (cal/mol*K) = 2.42
G298 (kcal/mol) = -5.61
! Template reaction: H_Abstraction ! Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/CO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH2CHO(36)+C3H4(5216)=CH3CHO(37)+C3H3(4828) 6.081665e-02 4.340 11.183
589. CH3CHO(37) + C3H3(4828) ⇔ CH3CO(35) + allene(5216) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.1+4.4+4.5
Arrhenius(A=(8.13e+10,'cm^3/(mol*s)'), n=0, Ea=(3.68,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO/H/Cs;Cd_rad] for rate rule [CO/H/Cs;Cd_Cdd_rad/H] Euclidian distance = 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.81
S298 (cal/mol*K) = -0.54
G298 (kcal/mol) = -1.65
! Template reaction: H_Abstraction ! Estimated using template [CO/H/Cs;Cd_rad] for rate rule [CO/H/Cs;Cd_Cdd_rad/H] ! Euclidian distance = 3.0 ! family: H_Abstraction CH3CHO(37)+C3H3(4828)=CH3CO(35)+C3H4(5216) 8.130000e+10 0.000 3.680
591. [CH2]O[O](67) + allene(5216) ⇔ CH3OO(201) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.4+4.9+5.9
Arrhenius(A=(0.0608166,'cm^3/(mol*s)'), n=4.34, Ea=(11.183,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.79
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -9.52
! Template reaction: H_Abstraction ! Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH2O2(67)+C3H4(5216)=CH3OO(201)+C3H3(4828) 6.081665e-02 4.340 11.183
592. CH3O(28) + allene(5216) ⇔ CH3OH(27) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1-0.4+2.2+3.6
Arrhenius(A=(0.0084,'cm^3/(mol*s)'), n=4.36, Ea=(24.679,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;O_sec_rad] for rate rule [Cd_Cdd/H2;O_rad/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.00
S298 (cal/mol*K) = 4.05
G298 (kcal/mol) = -15.20
! Template reaction: H_Abstraction ! Estimated using template [Cd_Cdd/H2;O_sec_rad] for rate rule [Cd_Cdd/H2;O_rad/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH3O(28)+C3H4(5216)=CH3OH(27)+C3H3(4828) 8.400000e-03 4.360 24.679
593. CH2OH(34) + allene(5216) ⇔ CH3OH(27) + C3H3(4828) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.4+4.9+5.9
Arrhenius(A=(0.0608166,'cm^3/(mol*s)'), n=4.34, Ea=(11.183,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.52
S298 (cal/mol*K) = 0.28
G298 (kcal/mol) = -5.61
! Template reaction: H_Abstraction ! Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH2OH(34)+C3H4(5216)=CH3OH(27)+C3H3(4828) 6.081665e-02 4.340 11.183
596. HOCO(62) + C3H3(4828) ⇔ CO2(15) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -89.57
S298 (cal/mol*K) = -10.49
G298 (kcal/mol) = -86.45
! Template reaction: Disproportionation ! Flux pairs: C3H3(4828), C3H4(5216); HOCO(62), CO2(15); ! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(62)+C3H3(4828)=CO2(15)+C3H4(5216) 3.010000e+13 0.000 0.000
597. formyloxy(63) + C3H3(4828) ⇔ CO2(15) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+12,'cm^3/(mol*s)'), n=-0.14, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.04
S298 (cal/mol*K) = -10.64
G298 (kcal/mol) = -99.87
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(63)+C3H3(4828)=CO2(15)+C3H4(5216) 6.459636e+12 -0.140 1.200
598. CH2OH(34) + C3H3(4828) ⇔ CH2O(21) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.70
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -59.52
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(34)+C3H3(4828)=CH2O(21)+C3H4(5216) 3.010000e+13 0.000 0.000
599. CH3O(28) + C3H3(4828) ⇔ CH2O(21) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -70.17
S298 (cal/mol*K) = -3.55
G298 (kcal/mol) = -69.11
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+C3H3(4828)=CH2O(21)+C3H4(5216) 4.560000e+14 -0.700 0.000
600. C2H3(30) + C3H3(4828) ⇔ C2H2(24) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -55.64
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -52.86
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(30)+C3H3(4828)=C2H2(24)+C3H4(5216) 9.600000e+11 0.000 0.000
601. CH3CO(35) + C3H3(4828) ⇔ CH2CO(29) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -48.53
S298 (cal/mol*K) = -7.39
G298 (kcal/mol) = -46.33
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3CO(35)+C3H3(4828)=CH2CO(29)+C3H4(5216) 4.560000e+14 -0.700 0.000
602. CH2CHO(36) + C3H3(4828) ⇔ CH2CO(29) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -55.23
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = -53.59
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2CHO(36)+C3H3(4828)=CH2CO(29)+C3H4(5216) 2.410000e+12 0.000 6.000
603. C2H5(33) + C3H3(4828) ⇔ C2H4(31) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -55.58
S298 (cal/mol*K) = -8.16
G298 (kcal/mol) = -53.15
! Template reaction: Disproportionation ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(33)+C3H3(4828)=C2H4(31)+C3H4(5216) 4.560000e+14 -0.700 0.000
604. C3H3(4828) + propen1yl(195) ⇔ allene(5216) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.89
S298 (cal/mol*K) = -7.18
G298 (kcal/mol) = -56.76
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation C3H3(4828)+C3H5(195)=C3H4(5216)+C3H4(2596) 4.800000e+11 0.000 0.000
605. O2(4) + allene(5216) ⇔ [CH2]C(DC)O[O](11197) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.4+5.5+6.2
Arrhenius(A=(83220,'cm^3/(mol*s)'), n=2.487, Ea=(8.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ca_Cds-HH;OJ] for rate rule [Ca_Cds-HH;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from -7.6 to 37.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.77
S298 (cal/mol*K) = -33.68
G298 (kcal/mol) = 17.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(4), S(11197); C3H4(5216), S(11197); ! Estimated using template [Ca_Cds-HH;OJ] for rate rule [Ca_Cds-HH;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from -7.6 to 37.0 kJ/mol to match endothermicity of reaction. O2(4)+C3H4(5216)=S(11197) 8.322000e+04 2.487 8.841
606. [CH2]C(DC)O[O](11197) ⇔ O2(S)(997) + allene(5216) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+9.7+10.7+11.2
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(13.7,'kcal/mol'), T0=(1,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission Ea raised from 0.0 to 57.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.77
S298 (cal/mol*K) = 33.68
G298 (kcal/mol) = 4.74
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(11197), O2(S)(997); S(11197), C3H4(5216); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission ! Ea raised from 0.0 to 57.3 kJ/mol to match endothermicity of reaction. S(11197)=O2(S)(997)+C3H4(5216) 5.000000e+12 0.000 13.700
607. O2(4) + CH2CCO(10482) ⇔ [CH2]C(=C=O)O[O](10653) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.2+5.4+6.0
Arrhenius(A=(83220,'cm^3/(mol*s)'), n=2.487, Ea=(9.889,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ca_Cds-HH;OJ] for rate rule [Ca-Cdd_Cds-HH;O2b] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from -7.6 to 41.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.46
S298 (cal/mol*K) = -28.77
G298 (kcal/mol) = 18.04
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(4), S(10653); S(10482), S(10653); ! Estimated using template [Ca_Cds-HH;OJ] for rate rule [Ca-Cdd_Cds-HH;O2b] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from -7.6 to 41.4 kJ/mol to match endothermicity of reaction. O2(4)+S(10482)=S(10653) 8.322000e+04 2.487 9.889
608. [CH2]C(=C=O)O[O](10653) ⇔ O2(S)(997) + CH2CCO(10482) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+9.9+10.9+11.3
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(12.652,'kcal/mol'), T0=(1,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission Ea raised from 0.0 to 52.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.08
S298 (cal/mol*K) = 28.77
G298 (kcal/mol) = 4.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(10653), O2(S)(997); S(10653), S(10482); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission ! Ea raised from 0.0 to 52.9 kJ/mol to match endothermicity of reaction. S(10653)=O2(S)(997)+S(10482) 5.000000e+12 0.000 12.652
609. C(T)(17) + HOCO(62) ⇔ CO2(15) + CH(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.0+7.1
Arrhenius(A=(9.45223e+09,'cm^3/(mol*s)'), n=0.932, Ea=(-0.112,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [C_triplet;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -79.47
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -79.13
! Template reaction: Disproportionation ! Flux pairs: C(T)(17), CH(18); HOCO(62), CO2(15); ! Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [C_triplet;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation C(T)(17)+HOCO(62)=CO2(15)+CH(18) 9.452229e+09 0.932 -0.112
610. C(T)(17) + formyloxy(63) ⇔ CO2(15) + CH(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.2+6.3
Arrhenius(A=(2.52428e+12,'cm^3/(mol*s)'), n=0, Ea=(1.333,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;COpri_Rrad] for rate rule [C_triplet;COpri_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -92.94
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -92.56
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;COpri_Rrad] for rate rule [C_triplet;COpri_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation C(T)(17)+CHO2(63)=CO2(15)+CH(18) 2.524285e+12 0.000 1.333
611. H(5) + C#CC1OO1(5756) ⇔ CD[C]C1OO1(5748) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+7.4+7.8+8.1
Arrhenius(A=(1.255e+11,'cm^3/(mol*s)'), n=1.005, Ea=(3.143,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 138 used for Ct-H_Ct-Cs;HJ Exact match found for rate rule [Ct-H_Ct-Cs;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -40.04
S298 (cal/mol*K) = -23.57
G298 (kcal/mol) = -33.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(5756), S(5748); H(5), S(5748); ! From training reaction 138 used for Ct-H_Ct-Cs;HJ ! Exact match found for rate rule [Ct-H_Ct-Cs;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(5)+S(5756)=S(5748) 1.255000e+11 1.005 3.143
612. O2(4) + CD[C]C1OO1(5748) ⇔ HO2(12) + C#CC1OO1(5756) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.5+5.5
Arrhenius(A=(1.04e+16,'cm^3/(mol*s)'), n=-1.26, Ea=(3.31,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1 used for O2b;Cds/H2_d_Crad Exact match found for rate rule [O2b;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -9.33
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = -9.85
! Template reaction: Disproportionation ! Flux pairs: S(5748), S(5756); O2(4), HO2(12); ! From training reaction 1 used for O2b;Cds/H2_d_Crad ! Exact match found for rate rule [O2b;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O2(4)+S(5748)=HO2(12)+S(5756) 1.040000e+16 -1.260 3.310
613. H(5) + CD[C]C1OO1(5748) ⇔ H2(8) + C#CC1OO1(5756) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 171 used for H_rad;Cds/H2_d_Crad Exact match found for rate rule [H_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.17
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -64.16
! Template reaction: Disproportionation ! From training reaction 171 used for H_rad;Cds/H2_d_Crad ! Exact match found for rate rule [H_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(5)+S(5748)=H2(8)+S(5756) 4.000000e+13 0.000 0.000
614. OH(7) + CD[C]C1OO1(5748) ⇔ H2O(9) + C#CC1OO1(5756) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+7.0+7.3+7.5
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4.78,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -78.72
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = -77.91
! Template reaction: Disproportionation ! From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(7)+S(5748)=H2O(9)+S(5756) 1.000000e+14 0.000 4.780
615. C2H(23) + CD[C]C1OO1(5748) ⇔ C2H2(24) + C#CC1OO1(5756) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -93.12
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = -90.81
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H(23)+S(5748)=C2H2(24)+S(5756) 2.000000e+13 0.000 0.000
616. C2H3(30) + CD[C]C1OO1(5748) ⇔ C2H4(31) + C#CC1OO1(5756) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.74
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -68.54
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(30)+S(5748)=C2H4(31)+S(5756) 9.600000e+11 0.000 0.000
617. CH3(20) + CD[C]C1OO1(5748) ⇔ CH4(3) + C#CC1OO1(5756) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl-H_or_Val7-3;Cds/H2_d_Crad] for rate rule [C_methyl;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.04
S298 (cal/mol*K) = -5.81
G298 (kcal/mol) = -63.31
! Template reaction: Disproportionation ! Estimated using template [C_methyl-H_or_Val7-3;Cds/H2_d_Crad] for rate rule [C_methyl;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(20)+S(5748)=CH4(3)+S(5756) 4.000000e+13 0.000 0.000
618. C#CC([O])[O](18834) ⇔ C#CC1OO1(5756) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+10.9+11.0+11.1
Arrhenius(A=(1.61967e+11,'s^-1'), n=0.025, Ea=(1.879,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;O_rad;Opri_rad] Euclidian distance = 2.449489742783178 family: Birad_recombination""")
H298 (kcal/mol) = -6.80
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -3.54
! Template reaction: Birad_recombination ! Flux pairs: S(18834), S(5756); ! Estimated using template [Rn;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;O_rad;Opri_rad] ! Euclidian distance = 2.449489742783178 ! family: Birad_recombination S(18834)=S(5756) 1.619669e+11 0.025 1.879
619. formyloxy(63) + C2H(23) ⇔ C#CC([O])[O](18834) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.4+4.9+5.2
Arrhenius(A=(1.08165e+11,'cm^3/(mol*s)'), n=0.287, Ea=(6.958,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CtJ_Ct] + [CO_O;CJ] for rate rule [CO_O;CtJ_Ct] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -38.48
S298 (cal/mol*K) = -31.29
G298 (kcal/mol) = -29.15
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO2(63), S(18834); C2H(23), S(18834); ! Estimated using average of templates [R_R;CtJ_Ct] + [CO_O;CJ] for rate rule [CO_O;CtJ_Ct] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CHO2(63)+C2H(23)=S(18834) 1.081654e+11 0.287 6.958
620. C#CC([O])[O](18834) ⇔ C#CC(DO)O(18883) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.9+12.3+12.6
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(5.464,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -96.24
S298 (cal/mol*K) = -10.44
G298 (kcal/mol) = -93.13
! Template reaction: Intra_Disproportionation ! Flux pairs: S(18834), S(18883); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation S(18834)=S(18883) 3.898000e+11 0.486 5.464
621. HOCO(62) + C2H(23) ⇔ C#CC(DO)O(18883) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.6
Arrhenius(A=(2.13947e+14,'cm^3/(mol*s)'), n=-0.514, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R Total Standard Deviation in ln(k): 2.10271953737 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -121.25
S298 (cal/mol*K) = -41.57
G298 (kcal/mol) = -108.86
! Template reaction: R_Recombination ! Flux pairs: C2H(23), S(18883); HOCO(62), S(18883); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R Total Standard Deviation in ! ln(k): 2.10271953737 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HOCO(62)+C2H(23)=S(18883) 2.139470e+14 -0.514 0.000
622. CO2(15) + H2CC(25) ⇔ [C]DCC(DO)O(610) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-9.6-3.8-0.8
Arrhenius(A=(2.04811e+07,'cm^3/(mol*s)'), n=1.868, Ea=(75.75,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 9.97
S298 (cal/mol*K) = -32.06
G298 (kcal/mol) = 19.53
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: H2CC(25), S(610); CO2(15), S(610); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(15)+H2CC(25)=S(610) 2.048111e+07 1.868 75.750
623. [C]DCC(DO)O(610) ⇔ C#CC(DO)O(18883) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+10.5+11.1+11.3
Arrhenius(A=(7.99854e+12,'s^-1'), n=-0.202, Ea=(8.145,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdHC] Euclidian distance = 1.7320508075688772 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -43.49
S298 (cal/mol*K) = -1.76
G298 (kcal/mol) = -42.97
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(610), S(18883); ! Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdHC] ! Euclidian distance = 1.7320508075688772 ! family: Singlet_Carbene_Intra_Disproportionation S(610)=S(18883) 7.998540e+12 -0.202 8.145
624. ketene(T)(48) + C3H3(4828) ⇔ HCCO(22) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -35.71
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -34.15
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H2O(48)+C3H3(4828)=HCCO(22)+C3H4(5216) 2.410000e+12 0.000 6.000
626. CH2(S)(26) + allene(5216) ⇔ CH3CHCCH2(5248) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.2+7.2
Arrhenius(A=(2.8e+11,'cm^3/(mol*s)'), n=0.465, Ea=(-1.742,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 7 CH2 + CH2CCH2 <=> CH3CHCCH2 in 1,2_Insertion_carbene/training This reaction matched rate rule [carbene-HH;Cd_pri] family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -109.09
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = -98.71
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(26), C4H6(5248); C3H4(5216), C4H6(5248); ! Matched reaction 7 CH2 + CH2CCH2 <=> CH3CHCCH2 in 1,2_Insertion_carbene/training ! This reaction matched rate rule [carbene-HH;Cd_pri] ! family: 1,2_Insertion_carbene CH2(S)(26)+C3H4(5216)=C4H6(5248) 2.800000e+11 0.465 -1.742
627. O2(4) + CH3CHCCH2(5248) ⇔ [CH2]C(DCC)O[O](25695) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.1+6.7
Arrhenius(A=(6.52338e+06,'cm^3/(mol*s)'), n=2.025, Ea=(7.637,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ca_Cds-CsH;YJ] for rate rule [Ca_Cds-CsH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 29.0 to 32.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.92
S298 (cal/mol*K) = -33.76
G298 (kcal/mol) = 16.98
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(4), S(25695); C4H6(5248), S(25695); ! Estimated using template [Ca_Cds-CsH;YJ] for rate rule [Ca_Cds-CsH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 29.0 to 32.0 kJ/mol to match endothermicity of reaction. O2(4)+C4H6(5248)=S(25695) 6.523382e+06 2.025 7.637
628. CH2(S)(26) + [CH2]C(DC)O[O](11197) ⇔ [CH2]C(DCC)O[O](25695) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.1+7.0+6.9
Arrhenius(A=(7.94e+13,'cm^3/(mol*s)'), n=-0.324, Ea=(-0.935,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene-HH;Cd_pri Exact match found for rate rule [carbene-HH;Cd_pri] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -109.94
S298 (cal/mol*K) = -34.90
G298 (kcal/mol) = -99.54
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(26), S(25695); S(11197), S(25695); ! From training reaction 4 used for carbene-HH;Cd_pri ! Exact match found for rate rule [carbene-HH;Cd_pri] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,2_Insertion_carbene CH2(S)(26)+S(11197)=S(25695) 7.940000e+13 -0.324 -0.935
629. [CH2]C(DCC)O[O](25695) ⇔ O2(S)(997) + CH3CHCCH2(5248) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+9.4+10.5+11.1
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(14.904,'kcal/mol'), T0=(1,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission Ea raised from 0.0 to 62.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.62
S298 (cal/mol*K) = 33.76
G298 (kcal/mol) = 5.56
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(25695), O2(S)(997); S(25695), C4H6(5248); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission ! Ea raised from 0.0 to 62.4 kJ/mol to match endothermicity of reaction. S(25695)=O2(S)(997)+C4H6(5248) 5.000000e+12 0.000 14.904
630. [CH2]C=C[CH2](25584) ⇔ CH3CHCCH2(5248) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.0+10.3+11.0
Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(15.153,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -30.93
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -30.87
! Template reaction: Intra_Disproportionation ! Flux pairs: S(25584), C4H6(5248); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation S(25584)=C4H6(5248) 1.487400e+09 1.045 15.153
631. [CH2]C=C[CH2](25584) ⇔ C4H6a(26589) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+10.9+11.0+11.0
Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(1.98,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R4;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R4_SDS;C_rad_out_2H;Cpri_rad_out_2H] Euclidian distance = 1.0 family: Birad_recombination""")
H298 (kcal/mol) = -32.00
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -29.83
! Template reaction: Birad_recombination ! Flux pairs: S(25584), S(26589); ! Estimated using template [R4;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R4_SDS;C_rad_out_2H;Cpri_rad_out_2H] ! Euclidian distance = 1.0 ! family: Birad_recombination S(25584)=S(26589) 1.620000e+12 -0.305 1.980
632. [CH2]C=C[CH2](25584) → butadiene13(26591) 1,2-Birad_to_alkene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.01e+07,'s^-1'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 5 C4H6 => C4H6-2 in 1,2-Birad_to_alkene/training This reaction matched rate rule [Y_12_01] family: 1,2-Birad_to_alkene""")
H298 (kcal/mol) = -42.96
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -41.74
! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: S(25584), S(26591); ! Matched reaction 5 C4H6 => C4H6-2 in 1,2-Birad_to_alkene/training ! This reaction matched rate rule [Y_12_01] ! family: 1,2-Birad_to_alkene S(25584)=>S(26591) 5.010000e+07 0.000 0.000
633. butadiene13(26591) ⇔ C4H6a(26589) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+5.5+7.6+8.7
Arrhenius(A=(4.99998e+11,'s^-1'), n=0.056, Ea=(29.257,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH2_1;CdH2_2] Euclidian distance = 1.4142135623730951 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 10.96
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = 11.91
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: S(26591), S(26589); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH2_1;CdH2_2] ! Euclidian distance = 1.4142135623730951 ! family: Intra_2+2_cycloaddition_Cd S(26591)=S(26589) 4.999980e+11 0.056 29.257
635. H(5) + c-C4H5(26595) ⇔ C4H6a(26589) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.15286e+13,'cm^3/(mol*s)'), n=-0.222, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H Total Standard Deviation in ln(k): 3.47533765731 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -86.65
S298 (cal/mol*K) = -28.47
G298 (kcal/mol) = -78.17
! Template reaction: R_Recombination ! Flux pairs: S(26595), S(26589); H(5), S(26589); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H Total Standard ! Deviation in ln(k): 3.47533765731 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(5)+S(26595)=S(26589) 3.152860e+13 -0.222 0.000
636. HCO(16) + c-C4H5(26595) ⇔ CO(14) + C4H6a(26589) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+8.4+8.4+8.4
Arrhenius(A=(2.4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;HCO] for rate rule [C_rad/H/OneDeC;HCO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -71.04
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -68.82
! Template reaction: CO_Disproportionation ! Flux pairs: S(26595), S(26589); HCO(16), CO(14); ! Estimated using template [C_sec_rad;HCO] for rate rule [C_rad/H/OneDeC;HCO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(16)+S(26595)=CO(14)+S(26589) 2.400000e+14 0.000 0.000
637. HOCO(62) + c-C4H5(26595) ⇔ CO2(15) + C4H6a(26589) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_COrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -84.99
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -81.94
! Template reaction: Disproportionation ! Flux pairs: S(26595), S(26589); HOCO(62), CO2(15); ! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_COrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(62)+S(26595)=CO2(15)+S(26589) 1.526000e+12 0.000 -0.550
638. formyloxy(63) + c-C4H5(26595) ⇔ CO2(15) + C4H6a(26589) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;COpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.47
S298 (cal/mol*K) = -10.40
G298 (kcal/mol) = -95.37
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;COpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(63)+S(26595)=CO2(15)+S(26589) 1.526000e+12 0.000 -0.550
639. C2H5(33) + c-C4H5(26595) ⇔ C2H4(31) + C4H6a(26589) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+5.9+5.9
Arrhenius(A=(4.84796e+12,'cm^3/(mol*s)'), n=-0.233, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -51.01
S298 (cal/mol*K) = -7.92
G298 (kcal/mol) = -48.65
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;Cmethyl_Csrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H5(33)+S(26595)=C2H4(31)+S(26589) 4.847957e+12 -0.233 0.000
640. HO2(12) + c-C4H5(26595) ⇔ O2(4) + C4H6a(26589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+0.8+3.1+4.4
Arrhenius(A=(0.113791,'cm^3/(mol*s)'), n=4.126, Ea=(21.217,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -37.28
S298 (cal/mol*K) = -6.63
G298 (kcal/mol) = -35.30
! Template reaction: H_Abstraction ! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HO2(12)+S(26595)=O2(4)+S(26589) 1.137908e-01 4.126 21.217
641. H2(8) + c-C4H5(26595) ⇔ H(5) + C4H6a(26589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+1.1+3.5+4.9
Arrhenius(A=(0.0916,'cm^3/(mol*s)'), n=4.34, Ea=(22.2,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 790 used for H2;C_rad/H/CdCs Exact match found for rate rule [H2;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 17.56
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = 19.01
! Template reaction: H_Abstraction ! From training reaction 790 used for H2;C_rad/H/CdCs ! Exact match found for rate rule [H2;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction H2(8)+S(26595)=H(5)+S(26589) 9.160000e-02 4.340 22.200
642. OH(7) + C4H6a(26589) ⇔ H2O(9) + c-C4H5(26595) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.6+7.9
Arrhenius(A=(134,'cm^3/(mol*s)'), n=3.475, Ea=(-2.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -32.11
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = -32.76
! Template reaction: H_Abstraction ! Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction OH(7)+S(26589)=H2O(9)+S(26595) 1.340000e+02 3.475 -2.800
643. C2H4(31) + c-C4H5(26595) ⇔ C2H3(30) + C4H6a(26589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+0.3+3.0+4.5
Arrhenius(A=(0.14,'cm^3/(mol*s)'), n=4.34, Ea=(26.78,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1570 used for Cd/H2/NonDeC;C_rad/H/CdCs Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = 24.13
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = 23.39
! Template reaction: H_Abstraction ! From training reaction 1570 used for Cd/H2/NonDeC;C_rad/H/CdCs ! Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction C2H4(31)+S(26595)=C2H3(30)+S(26589) 1.400000e-01 4.340 26.780
644. CH4(3) + c-C4H5(26595) ⇔ CH3(20) + C4H6a(26589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+0.5+3.1+4.5
Arrhenius(A=(0.0848,'cm^3/(mol*s)'), n=4.34, Ea=(24.9,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 830 used for C_methane;C_rad/H/CdCs Exact match found for rate rule [C_methane;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = 18.43
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 18.16
! Template reaction: H_Abstraction ! From training reaction 830 used for C_methane;C_rad/H/CdCs ! Exact match found for rate rule [C_methane;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction CH4(3)+S(26595)=CH3(20)+S(26589) 8.480000e-02 4.340 24.900
645. C2H3(30) + c-C4H5(26595) ⇔ C2H2(24) + C4H6a(26589) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H/OneDeC;Cds/H2_d_Crad] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -51.06
S298 (cal/mol*K) = -9.10
G298 (kcal/mol) = -48.35
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H/OneDeC;Cds/H2_d_Crad] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H3(30)+S(26595)=C2H2(24)+S(26589) 8.000000e+13 0.000 0.000
646. C2H(23) + C4H6a(26589) ⇔ C2H2(24) + c-C4H5(26595) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+6.0+6.6
Arrhenius(A=(30.0098,'cm^3/(mol*s)'), n=3.474, Ea=(3.565,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad] for rate rule [C/H2/CdCs;Ct_rad/Ct] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -46.51
S298 (cal/mol*K) = -2.86
G298 (kcal/mol) = -45.66
! Template reaction: H_Abstraction ! Estimated using template [C/H2/CdCs;Y_rad] for rate rule [C/H2/CdCs;Ct_rad/Ct] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C2H(23)+S(26589)=C2H2(24)+S(26595) 3.000975e+01 3.474 3.565
647. propen1yl(195) + c-C4H5(26595) ⇔ propyne(2596) + C4H6a(26589) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.3+6.3
Arrhenius(A=(2.7342e+12,'cm^3/(mol*s)'), n=0, Ea=(0.975,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cds/H/NonDe_d_Rrad] + [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cds/H/NonDe_d_Rrad] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.32
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -52.25
! Template reaction: Disproportionation ! Estimated using average of templates [Cs_rad;Cds/H/NonDe_d_Rrad] + [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C3H5(195)+S(26595)=C3H4(2596)+S(26589) 2.734199e+12 0.000 0.975
648. propyne(2596) + c-C4H5(26595) ⇔ C3H3(4828) + C4H6a(26589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+2.0+3.9+4.9
Arrhenius(A=(0.01674,'cm^3/(mol*s)'), n=4.34, Ea=(14.8,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1219 used for C/H3/Ct;C_rad/H/CdCs Exact match found for rate rule [C/H3/Ct;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = 5.37
S298 (cal/mol*K) = 0.59
G298 (kcal/mol) = 5.19
! Template reaction: H_Abstraction ! From training reaction 1219 used for C/H3/Ct;C_rad/H/CdCs ! Exact match found for rate rule [C/H3/Ct;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction C3H4(2596)+S(26595)=C3H3(4828)+S(26589) 1.674000e-02 4.340 14.800
649. allene(5216) + c-C4H5(26595) ⇔ C3H3(4828) + C4H6a(26589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+2.8+4.7+5.8
Arrhenius(A=(0.1352,'cm^3/(mol*s)'), n=4.34, Ea=(15.2,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1765 used for Cd_Cdd/H2;C_rad/H/CdCs Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = 4.58
S298 (cal/mol*K) = 0.24
G298 (kcal/mol) = 4.51
! Template reaction: H_Abstraction ! From training reaction 1765 used for Cd_Cdd/H2;C_rad/H/CdCs ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction C3H4(5216)+S(26595)=C3H3(4828)+S(26589) 1.352000e-01 4.340 15.200
650. O2(4) + c-C4H5(26595) ⇔ [O]OC1CDCC1(26907) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.42552e+13,'cm^3/(mol*s)'), n=-0.054, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R Total Standard Deviation in ln(k): 1.39180927994 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -22.25
S298 (cal/mol*K) = -34.60
G298 (kcal/mol) = -11.94
! Template reaction: R_Recombination ! Flux pairs: S(26595), S(26907); O2(4), S(26907); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R Total Standard Deviation in ! ln(k): 1.39180927994 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination O2(4)+S(26595)=S(26907) 1.425524e+13 -0.054 0.000
654. HOCO(62) + CH2CHCHCH(355) ⇔ CO2(15) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -110.32
S298 (cal/mol*K) = -11.71
G298 (kcal/mol) = -106.83
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(62)+C4H5(355)=CO2(15)+S(26591) 3.010000e+13 0.000 0.000
655. formyloxy(63) + CH2CHCHCH(355) ⇔ CO2(15) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+12,'cm^3/(mol*s)'), n=-0.14, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -123.79
S298 (cal/mol*K) = -11.86
G298 (kcal/mol) = -120.26
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(63)+C4H5(355)=CO2(15)+S(26591) 6.459636e+12 -0.140 1.200
657. CH2OH(34) + CH2CHCHCH(355) ⇔ CH2O(21) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -82.44
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -79.90
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(34)+C4H5(355)=CH2O(21)+S(26591) 3.010000e+13 0.000 0.000
658. CH3O(28) + CH2CHCHCH(355) ⇔ CH2O(21) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -90.92
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -89.50
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+C4H5(355)=CH2O(21)+S(26591) 4.560000e+14 -0.700 0.000
659. C2H3(30) + CH2CHCHCH(355) ⇔ C2H2(24) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.39
S298 (cal/mol*K) = -10.56
G298 (kcal/mol) = -73.24
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(30)+C4H5(355)=C2H2(24)+S(26591) 9.600000e+11 0.000 0.000
660. C2H5(33) + CH2CHCHCH(355) ⇔ C2H4(31) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -9.37
G298 (kcal/mol) = -73.54
! Template reaction: Disproportionation ! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(33)+C4H5(355)=C2H4(31)+S(26591) 4.560000e+14 -0.700 0.000
662. propen1yl(195) + CH2CHCHCH(355) ⇔ propyne(2596) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.64
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = -77.14
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation C3H5(195)+C4H5(355)=C3H4(2596)+S(26591) 4.800000e+11 0.000 0.000
664. CH3CO(35) + CH2CHCHCH(355) ⇔ CH2CO(29) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -69.28
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = -66.72
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3CO(35)+C4H5(355)=CH2CO(29)+S(26591) 4.560000e+14 -0.700 0.000
665. CH2CHO(36) + CH2CHCHCH(355) ⇔ CH2CO(29) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -75.98
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -73.98
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2CHO(36)+C4H5(355)=CH2CO(29)+S(26591) 2.410000e+12 0.000 6.000
669. C3H3(4828) + butadiene13(26591) ⇔ propyne(2596) + CH2CHCHCH(355) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0-0.5+2.3+3.9
Arrhenius(A=(0.0472,'cm^3/(mol*s)'), n=4.34, Ea=(28.42,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1574 used for Cd/H2/NonDeC;C_rad/H2/Ct Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H2/Ct] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 19.96
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = 19.70
! Template reaction: H_Abstraction ! From training reaction 1574 used for Cd/H2/NonDeC;C_rad/H2/Ct ! Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H2/Ct] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C3H3(4828)+S(26591)=C3H4(2596)+C4H5(355) 4.720000e-02 4.340 28.420
670. CH2CHCHCH(355) ⇔ c-C4H5(26595) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+5.2+7.7+9.0
Arrhenius(A=(1.953e+11,'s^-1'), n=0.387, Ea=(32.996,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R4_D_D;doublebond_intra_pri;radadd_intra_cdsingleH] for rate rule [R4_D_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -14.37
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = -12.98
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C4H5(355), S(26595); ! Estimated using template [R4_D_D;doublebond_intra_pri;radadd_intra_cdsingleH] for rate rule [R4_D_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic C4H5(355)=S(26595) 1.953000e+11 0.387 32.996
672. CH2O(21) + CH2CHCHCH(355) ⇔ HCO(16) + butadiene13(26591) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5420,'cm^3/(mol*s)'), n=2.81, Ea=(5.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_pri;Cd_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -23.55
S298 (cal/mol*K) = -1.15
G298 (kcal/mol) = -23.21
! Template reaction: H_Abstraction ! Estimated using an average for rate rule [CO_pri;Cd_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(21)+C4H5(355)=HCO(16)+S(26591) 5.420000e+03 2.810 5.860
673. c-C4H5(26595) + butadiene13(26591) ⇔ CH2CHCHCH(355) + C4H6a(26589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+0.3+3.0+4.5
Arrhenius(A=(0.14,'cm^3/(mol*s)'), n=4.34, Ea=(26.78,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1570 used for Cd/H2/NonDeC;C_rad/H/CdCs Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = 25.33
S298 (cal/mol*K) = 1.46
G298 (kcal/mol) = 24.89
! Template reaction: H_Abstraction ! From training reaction 1570 used for Cd/H2/NonDeC;C_rad/H/CdCs ! Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction S(26595)+S(26591)=C4H5(355)+S(26589) 1.400000e-01 4.340 26.780
674. C=C[C]C(25587) ⇔ CH3CHCCH2(5248) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+8.6+9.4+9.7
Arrhenius(A=(6.14647e+14,'s^-1'), n=-1.078, Ea=(13.587,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CsJ2-C;CsJ2C;CH=C] Euclidian distance = 0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -63.80
S298 (cal/mol*K) = -23.78
G298 (kcal/mol) = -56.71
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(25587), C4H6(5248); ! Estimated using an average for rate rule [CsJ2-C;CsJ2C;CH=C] ! Euclidian distance = 0 ! family: Singlet_Carbene_Intra_Disproportionation S(25587)=C4H6(5248) 6.146469e+14 -1.078 13.587
675. C=C[C]C(25587) ⇔ butadiene13(26591) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+8.7+8.9+9.0
Arrhenius(A=(7.00341e+13,'s^-1'), n=-1.271, Ea=(6.276,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(C=C);CH] for rate rule [CsJ2-C;CsJ2(C=C);CH3] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -75.82
S298 (cal/mol*K) = -27.67
G298 (kcal/mol) = -67.58
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(25587), S(26591); ! Estimated using template [CsJ2-C;CsJ2(C=C);CH] for rate rule [CsJ2-C;CsJ2(C=C);CH3] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Singlet_Carbene_Intra_Disproportionation S(25587)=S(26591) 7.003408e+13 -1.271 6.276
676. [C]1CCC1(26596) ⇔ C4H6a(26589) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+9.6+11.0+11.6
Arrhenius(A=(6.47326e+16,'s^-1'), n=-0.885, Ea=(20.898,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -23.74
G298 (kcal/mol) = -64.55
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(26596), S(26589); ! Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Singlet_Carbene_Intra_Disproportionation S(26596)=S(26589) 6.473261e+16 -0.885 20.898
679. OH(7) + propen2yl(2598) ⇔ H2O(9) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+7.0+7.3+7.5
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4.78,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.87
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -81.30
! Template reaction: Disproportionation ! From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(7)+C3H5(2598)=H2O(9)+C3H4(2596) 1.000000e+14 0.000 4.780
680. O2(4) + propen2yl(2598) ⇔ HO2(12) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.5+5.5
Arrhenius(A=(1.04e+16,'cm^3/(mol*s)'), n=-1.26, Ea=(3.31,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1 used for O2b;Cds/H2_d_Crad Exact match found for rate rule [O2b;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -13.48
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -13.23
! Template reaction: Disproportionation ! From training reaction 1 used for O2b;Cds/H2_d_Crad ! Exact match found for rate rule [O2b;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O2(4)+C3H5(2598)=HO2(12)+C3H4(2596) 1.040000e+16 -1.260 3.310
681. HO2(12) + propen2yl(2598) ⇔ H2O2(13) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -51.04
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -49.48
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HO2(12)+C3H5(2598)=H2O2(13)+C3H4(2596) 2.800000e+04 2.690 -1.610
682. CH2(T)(19) + propen2yl(2598) ⇔ CH3(20) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.7+7.7
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.61
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -72.64
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2(T)(19)+C3H5(2598)=CH3(20)+C3H4(2596) 1.000000e+14 0.000 2.390
683. HCO(16) + propen2yl(2598) ⇔ CH2O(21) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -7.78
G298 (kcal/mol) = -50.22
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(16)+C3H5(2598)=CH2O(21)+C3H4(2596) 2.000000e+13 0.000 0.000
684. C2H(23) + propen2yl(2598) ⇔ C2H2(24) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.27
S298 (cal/mol*K) = -10.34
G298 (kcal/mol) = -94.19
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H(23)+C3H5(2598)=C2H2(24)+C3H4(2596) 2.000000e+13 0.000 0.000
685. CH2OH(34) + propen2yl(2598) ⇔ CH3OH(27) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -60.86
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -58.65
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(34)+C3H5(2598)=CH3OH(27)+C3H4(2596) 4.000000e+13 0.000 0.000
686. CH3O(28) + propen2yl(2598) ⇔ CH3OH(27) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.34
S298 (cal/mol*K) = -3.66
G298 (kcal/mol) = -68.25
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(28)+C3H5(2598)=CH3OH(27)+C3H4(2596) 2.800000e+04 2.690 -1.610
687. HCCO(22) + propen2yl(2598) ⇔ CH2CO(29) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.30
S298 (cal/mol*K) = -7.60
G298 (kcal/mol) = -68.03
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCCO(22)+C3H5(2598)=CH2CO(29)+C3H4(2596) 9.600000e+11 0.000 0.000
688. C2H3(30) + propen2yl(2598) ⇔ C2H4(31) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.89
S298 (cal/mol*K) = -9.95
G298 (kcal/mol) = -71.93
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(30)+C3H5(2598)=C2H4(31)+C3H4(2596) 9.600000e+11 0.000 0.000
689. C2H5(33) + propen2yl(2598) ⇔ C2H6(32) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.18
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -61.95
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5(33)+C3H5(2598)=C2H6(32)+C3H4(2596) 4.000000e+13 0.000 0.000
690. CH2CHO(36) + propen2yl(2598) ⇔ CH3CHO(37) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -60.23
S298 (cal/mol*K) = -5.29
G298 (kcal/mol) = -58.65
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2CHO(36)+C3H5(2598)=CH3CHO(37)+C3H4(2596) 4.000000e+13 0.000 0.000
691. CH3CO(35) + propen2yl(2598) ⇔ CH3CHO(37) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -53.53
S298 (cal/mol*K) = -7.17
G298 (kcal/mol) = -51.39
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3CO(35)+C3H5(2598)=CH3CHO(37)+C3H4(2596) 2.000000e+13 0.000 0.000
693. [CH2]O[O](67) + propen2yl(2598) ⇔ CH3OO(201) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.13
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -62.56
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O2(67)+C3H5(2598)=CH3OO(201)+C3H4(2596) 4.000000e+13 0.000 0.000
694. C3H3(4828) + propen2yl(2598) ⇔ propyne(2596) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -56.13
S298 (cal/mol*K) = -8.06
G298 (kcal/mol) = -53.73
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C3H3(4828)+C3H5(2598)=C3H4(2596)+C3H4(2596) 4.000000e+13 0.000 0.000
696. O(6) + propen2yl(2598) ⇔ OH(7) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.7+7.7
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -66.92
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -66.63
! Template reaction: Disproportionation ! From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad ! Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(6)+C3H5(2598)=OH(7)+C3H4(2596) 1.000000e+14 0.000 2.390
697. O(6) + propen2yl(2598) ⇔ OH(7) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.7
Arrhenius(A=(2.6937e+12,'cm^3/(mol*s)'), n=0.375, Ea=(-0.222,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;Cmethyl_Rrad] for rate rule [O_atom_triplet;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -66.13
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -65.95
! Template reaction: Disproportionation ! Flux pairs: O(6), OH(7); C3H5(2598), C3H4(5216); ! Estimated using template [O_atom_triplet;Cmethyl_Rrad] for rate rule [O_atom_triplet;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation O(6)+C3H5(2598)=OH(7)+C3H4(5216) 2.693702e+12 0.375 -0.222
698. H(5) + propen2yl(2598) ⇔ H2(8) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.7
Arrhenius(A=(1.083e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-0.297,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.53
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -66.86
! Template reaction: Disproportionation ! Flux pairs: H(5), H2(8); C3H5(2598), C3H4(5216); ! Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation H(5)+C3H5(2598)=H2(8)+C3H4(5216) 1.082997e+12 0.500 -0.297
699. OH(7) + propen2yl(2598) ⇔ H2O(9) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.2+7.3+7.4
Arrhenius(A=(4.65241e+11,'cm^3/(mol*s)'), n=0.5, Ea=(-0.297,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -82.09
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -80.61
! Template reaction: Disproportionation ! Flux pairs: OH(7), H2O(9); C3H5(2598), C3H4(5216); ! Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(7)+C3H5(2598)=H2O(9)+C3H4(5216) 4.652414e+11 0.500 -0.297
700. O2(4) + propen2yl(2598) ⇔ HO2(12) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+5.1+6.2+6.9
Arrhenius(A=(10.5546,'cm^3/(mol*s)'), n=3.8, Ea=(6.23,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;Cmethyl_Rrad] for rate rule [O2b;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -12.69
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -12.55
! Template reaction: Disproportionation ! Flux pairs: O2(4), HO2(12); C3H5(2598), C3H4(5216); ! Estimated using template [O2b;Cmethyl_Rrad] for rate rule [O2b;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation O2(4)+C3H5(2598)=HO2(12)+C3H4(5216) 1.055461e+01 3.800 6.230
701. CH2(T)(19) + propen2yl(2598) ⇔ CH3(20) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -73.82
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -71.95
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(19), CH3(20); C3H5(2598), C3H4(5216); ! Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2(T)(19)+C3H5(2598)=CH3(20)+C3H4(5216) 9.030000e+13 0.000 0.000
702. HCO(16) + propen2yl(2598) ⇔ CH2O(21) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Cdrad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -51.75
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -49.54
! Template reaction: Disproportionation ! Flux pairs: HCO(16), C3H4(5216); C3H5(2598), CH2O(21); ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Cdrad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(16)+C3H5(2598)=CH2O(21)+C3H4(5216) 5.430000e+14 0.000 0.000
703. C2H(23) + propen2yl(2598) ⇔ C2H2(24) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -93.51
! Template reaction: Disproportionation ! Flux pairs: C2H(23), C3H4(5216); C3H5(2598), C2H2(24); ! Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H(23)+C3H5(2598)=C2H2(24)+C3H4(5216) 1.083000e+13 0.000 0.000
704. HCCO(22) + propen2yl(2598) ⇔ CH2CO(29) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -69.51
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = -67.35
! Template reaction: Disproportionation ! Flux pairs: HCCO(22), C3H4(5216); C3H5(2598), CH2CO(29); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCCO(22)+C3H5(2598)=CH2CO(29)+C3H4(5216) 4.560000e+14 -0.700 0.000
705. C2H3(30) + propen2yl(2598) ⇔ C2H4(31) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -74.10
S298 (cal/mol*K) = -9.60
G298 (kcal/mol) = -71.24
! Template reaction: Disproportionation ! Flux pairs: C2H3(30), C3H4(5216); C3H5(2598), C2H4(31); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3(30)+C3H5(2598)=C2H4(31)+C3H4(5216) 4.560000e+14 -0.700 0.000
706. CH3(20) + propen2yl(2598) ⇔ CH4(3) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.2+6.1
Arrhenius(A=(5.85e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -68.40
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = -66.01
! Template reaction: Disproportionation ! Flux pairs: CH3(20), CH4(3); C3H5(2598), C3H4(5216); ! Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3(20)+C3H5(2598)=CH4(3)+C3H4(5216) 5.850000e+13 -0.500 0.000
707. C3H3(4828) + propen2yl(2598) ⇔ allene(5216) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Cdrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -55.34
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -53.04
! Template reaction: Disproportionation ! Flux pairs: C3H3(4828), C3H4(5216); C3H5(2598), C3H4(2596); ! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Cdrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C3H3(4828)+C3H5(2598)=C3H4(5216)+C3H4(2596) 3.450974e+13 -0.233 -0.043 DUPLICATE
708. C3H3(4828) + propen2yl(2598) ⇔ allene(5216) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -55.34
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -53.04
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C3H3(4828)+C3H5(2598)=C3H4(5216)+C3H4(2596) 9.600000e+11 0.000 0.000 DUPLICATE
709. C3H3(4828) + propen2yl(2598) ⇔ allene(5216) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -54.55
S298 (cal/mol*K) = -7.36
G298 (kcal/mol) = -52.36
! Template reaction: Disproportionation ! Flux pairs: C3H3(4828), C3H4(5216); C3H5(2598), C3H4(5216); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C3H3(4828)+C3H5(2598)=C3H4(5216)+C3H4(5216) 4.560000e+14 -0.700 0.000
710. HO2(12) + propen2yl(2598) ⇔ H2O2(13) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cmethyl_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -50.26
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -48.80
! Template reaction: Disproportionation ! Flux pairs: HO2(12), H2O2(13); C3H5(2598), C3H4(5216); ! Estimated using template [O_rad/NonDeO;Cmethyl_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HO2(12)+C3H5(2598)=H2O2(13)+C3H4(5216) 9.000000e+11 0.000 0.000
711. CH2OH(34) + propen2yl(2598) ⇔ CH3OH(27) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -60.08
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -57.97
! Template reaction: Disproportionation ! Flux pairs: CH2OH(34), CH3OH(27); C3H5(2598), C3H4(5216); ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2OH(34)+C3H5(2598)=CH3OH(27)+C3H4(5216) 8.670000e+12 0.000 0.000
712. CH3O(28) + propen2yl(2598) ⇔ CH3OH(27) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cmethyl_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Cdrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -68.55
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -67.56
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;Cmethyl_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Cdrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(28)+C3H5(2598)=CH3OH(27)+C3H4(5216) 9.000000e+11 0.000 0.000
713. C2H5(33) + propen2yl(2598) ⇔ C2H6(32) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -64.39
S298 (cal/mol*K) = -10.47
G298 (kcal/mol) = -61.27
! Template reaction: Disproportionation ! Flux pairs: C2H5(33), C2H6(32); C3H5(2598), C3H4(5216); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(33)+C3H5(2598)=C2H6(32)+C3H4(5216) 6.900000e+13 -0.350 0.000
714. CH2CHO(36) + propen2yl(2598) ⇔ CH3CHO(37) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+13,'cm^3/(mol*s)'), n=-0.233, Ea=(-0.043,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Cdrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -59.44
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = -57.97
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(36), C3H4(5216); C3H5(2598), CH3CHO(37); ! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Cdrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2CHO(36)+C3H5(2598)=CH3CHO(37)+C3H4(5216) 3.450974e+13 -0.233 -0.043
715. CH3CO(35) + propen2yl(2598) ⇔ CH3CHO(37) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(4.41966e+12,'cm^3/(mol*s)'), n=0.086, Ea=(-0.138,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Cdrad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -52.74
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -50.71
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Cdrad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3CO(35)+C3H5(2598)=CH3CHO(37)+C3H4(5216) 4.419664e+12 0.086 -0.138
716. [CH2]O[O](67) + propen2yl(2598) ⇔ CH3OO(201) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -64.34
S298 (cal/mol*K) = -8.27
G298 (kcal/mol) = -61.88
! Template reaction: Disproportionation ! Flux pairs: CH2O2(67), CH3OO(201); C3H5(2598), C3H4(5216); ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O2(67)+C3H5(2598)=CH3OO(201)+C3H4(5216) 8.670000e+12 0.000 0.000
718. ketene(T)(48) + propen2yl(2598) ⇔ CH2CHO(36) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.7
Arrhenius(A=(4.8383e+12,'cm^3/(mol*s)'), n=0.312, Ea=(-0.185,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -49.99
S298 (cal/mol*K) = -6.97
G298 (kcal/mol) = -47.91
! Template reaction: Disproportionation ! Flux pairs: C2H2O(48), C3H4(5216); C3H5(2598), CH2CHO(36); ! Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H2O(48)+C3H5(2598)=CH2CHO(36)+C3H4(5216) 4.838303e+12 0.312 -0.185
719. propen2yl(2598) + CH2CHCHCH(355) ⇔ propyne(2596) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.09
S298 (cal/mol*K) = -8.93
G298 (kcal/mol) = -73.43
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C3H5(2598)+C4H5(355)=C3H4(2596)+S(26591) 9.600000e+11 0.000 0.000
720. propen2yl(2598) + CH2CHCHCH(355) ⇔ allene(5216) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -75.30
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = -72.74
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C3H5(2598)+C4H5(355)=C3H4(5216)+S(26591) 4.560000e+14 -0.700 0.000
721. propen2yl(2598) + c-C4H5(26595) ⇔ propyne(2596) + C4H6a(26589) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H/OneDeC;Cds/H2_d_Crad] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -50.76
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = -48.53
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H/OneDeC;Cds/H2_d_Crad] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C3H5(2598)+S(26595)=C3H4(2596)+S(26589) 8.000000e+13 0.000 0.000
722. propen2yl(2598) + c-C4H5(26595) ⇔ allene(5216) + C4H6a(26589) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.1+6.1
Arrhenius(A=(1.22566e+13,'cm^3/(mol*s)'), n=-0.311, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -49.97
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = -47.85
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C3H5(2598)+S(26595)=C3H4(5216)+S(26589) 1.225663e+13 -0.311 0.000
723. OH(7) + CH2CCO(10482) ⇔ C=C=C([O])O(10540) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.8
Arrhenius(A=(3.36862e+06,'cm^3/(mol*s)'), n=1.846, Ea=(-1.664,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ_pri] for rate rule [Ck_O;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -45.65
S298 (cal/mol*K) = -37.50
G298 (kcal/mol) = -34.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(7), S(10540); S(10482), S(10540); ! Estimated using template [Cd_R;OJ_pri] for rate rule [Ck_O;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond OH(7)+S(10482)=S(10540) 3.368616e+06 1.846 -1.664
724. H(5) + C=C=C([O])O(10540) ⇔ H2(8) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 171 used for H_rad;Cds/H2_d_Crad Exact match found for rate rule [H_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -75.70
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -76.17
! Template reaction: Disproportionation ! From training reaction 171 used for H_rad;Cds/H2_d_Crad ! Exact match found for rate rule [H_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(5)+S(10540)=H2(8)+S(18883) 4.000000e+13 0.000 0.000
725. OH(7) + C=C=C([O])O(10540) ⇔ H2O(9) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+7.0+7.3+7.5
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4.78,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.26
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -89.92
! Template reaction: Disproportionation ! From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(7)+S(10540)=H2O(9)+S(18883) 1.000000e+14 0.000 4.780
726. O2(4) + C=C=C([O])O(10540) ⇔ HO2(12) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.5+5.5
Arrhenius(A=(1.04e+16,'cm^3/(mol*s)'), n=-1.26, Ea=(3.31,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1 used for O2b;Cds/H2_d_Crad Exact match found for rate rule [O2b;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -20.86
S298 (cal/mol*K) = 3.34
G298 (kcal/mol) = -21.86
! Template reaction: Disproportionation ! From training reaction 1 used for O2b;Cds/H2_d_Crad ! Exact match found for rate rule [O2b;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O2(4)+S(10540)=HO2(12)+S(18883) 1.040000e+16 -1.260 3.310
727. HO2(12) + C=C=C([O])O(10540) ⇔ H2O2(13) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.43
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = -58.11
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HO2(12)+S(10540)=H2O2(13)+S(18883) 2.800000e+04 2.690 -1.610
728. HCO(16) + C=C=C([O])O(10540) ⇔ CH2O(21) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -59.92
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -58.85
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(16)+S(10540)=CH2O(21)+S(18883) 2.000000e+13 0.000 0.000
729. C2H(23) + C=C=C([O])O(10540) ⇔ C2H2(24) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -104.66
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = -102.82
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H(23)+S(10540)=C2H2(24)+S(18883) 2.000000e+13 0.000 0.000
730. HCCO(22) + C=C=C([O])O(10540) ⇔ CH2CO(29) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.68
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -76.66
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCCO(22)+S(10540)=CH2CO(29)+S(18883) 9.600000e+11 0.000 0.000
731. C2H3(30) + C=C=C([O])O(10540) ⇔ C2H4(31) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.27
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -80.55
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3(30)+S(10540)=C2H4(31)+S(18883) 9.600000e+11 0.000 0.000
732. C2H5(33) + C=C=C([O])O(10540) ⇔ C2H6(32) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -72.56
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -70.58
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5(33)+S(10540)=C2H6(32)+S(18883) 4.000000e+13 0.000 0.000
733. CH3(20) + C=C=C([O])O(10540) ⇔ CH4(3) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl-H_or_Val7-3;Cds/H2_d_Crad] for rate rule [C_methyl;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.57
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -75.32
! Template reaction: Disproportionation ! Estimated using template [C_methyl-H_or_Val7-3;Cds/H2_d_Crad] for rate rule [C_methyl;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(20)+S(10540)=CH4(3)+S(18883) 4.000000e+13 0.000 0.000
734. H(5) + C#CC(DO)O(18883) ⇔ C=C=C([O])O(10540) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.3+7.7+7.9
Arrhenius(A=(6.81776e+09,'cm^3/(mol*s)'), n=1.31, Ea=(2.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-De;HJ] for rate rule [Ct-H_Ct-CO;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -28.51
S298 (cal/mol*K) = -25.17
G298 (kcal/mol) = -21.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(5), S(10540); S(18883), S(10540); ! Estimated using template [Ct-H_Ct-De;HJ] for rate rule [Ct-H_Ct-CO;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond H(5)+S(18883)=S(10540) 6.817755e+09 1.310 2.022
735. O(6) + C=C=C([O])O(10540) ⇔ OH(7) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.7+7.7
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.30
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = -75.26
! Template reaction: Disproportionation ! From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad ! Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(6)+S(10540)=OH(7)+S(18883) 1.000000e+14 0.000 2.390
736. CH2(T)(19) + C=C=C([O])O(10540) ⇔ CH3(20) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.7+7.7
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -81.99
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = -81.26
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2(T)(19)+S(10540)=CH3(20)+S(18883) 1.000000e+14 0.000 2.390
737. CH2OH(34) + C=C=C([O])O(10540) ⇔ CH3OH(27) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -68.25
S298 (cal/mol*K) = -3.25
G298 (kcal/mol) = -67.28
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(34)+S(10540)=CH3OH(27)+S(18883) 4.000000e+13 0.000 0.000
738. CH3O(28) + C=C=C([O])O(10540) ⇔ CH3OH(27) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.72
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -76.87
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(28)+S(10540)=CH3OH(27)+S(18883) 2.800000e+04 2.690 -1.610
739. CH2CHO(36) + C=C=C([O])O(10540) ⇔ CH3CHO(37) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -67.61
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -67.28
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2CHO(36)+S(10540)=CH3CHO(37)+S(18883) 4.000000e+13 0.000 0.000
740. CH3CO(35) + C=C=C([O])O(10540) ⇔ CH3CHO(37) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -60.92
S298 (cal/mol*K) = -3.00
G298 (kcal/mol) = -60.02
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3CO(35)+S(10540)=CH3CHO(37)+S(18883) 2.000000e+13 0.000 0.000
741. [CH2]O[O](67) + C=C=C([O])O(10540) ⇔ CH3OO(201) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -72.51
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -71.19
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O2(67)+S(10540)=CH3OO(201)+S(18883) 4.000000e+13 0.000 0.000
742. C3H3(4828) + C=C=C([O])O(10540) ⇔ C#CC(DO)O(18883) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -63.51
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = -62.35
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C3H3(4828)+S(10540)=S(18883)+C3H4(2596) 4.000000e+13 0.000 0.000
743. C3H3(4828) + C=C=C([O])O(10540) ⇔ C#CC(DO)O(18883) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.72
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = -61.67
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C3H3(4828)+S(10540)=S(18883)+C3H4(5216) 9.600000e+11 0.000 0.000
744. ketene(T)(48) + C=C=C([O])O(10540) ⇔ CH2CHO(36) + C#CC(DO)O(18883) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.7+7.7
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.16
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = -57.22
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_1centerbirad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H2O(48)+S(10540)=CH2CHO(36)+S(18883) 1.000000e+14 0.000 2.390
745. C=C=C([O])O(10540) + CH2CHCHCH(355) ⇔ C#CC(DO)O(18883) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -83.47
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -82.05
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(10540)+C4H5(355)=S(18883)+S(26591) 9.600000e+11 0.000 0.000
746. C=C=C([O])O(10540) + c-C4H5(26595) ⇔ C#CC(DO)O(18883) + C4H6a(26589) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H/OneDeC;Cds/H2_d_Crad] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -58.14
S298 (cal/mol*K) = -3.30
G298 (kcal/mol) = -57.16
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H/OneDeC;Cds/H2_d_Crad] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation S(10540)+S(26595)=S(18883)+S(26589) 8.000000e+13 0.000 0.000
747. CH3(20) + C#CC(DO)O(18883) ⇔ CC=[C]C(=O)O(19063) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.5+6.3+6.8
Arrhenius(A=(164777,'cm^3/(mol*s)'), n=2.467, Ea=(4.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-De;CsJ-HHH] for rate rule [Ct-H_Ct-CO;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -19.44
S298 (cal/mol*K) = -35.60
G298 (kcal/mol) = -8.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(20), S(19063); S(18883), S(19063); ! Estimated using template [Ct-H_Ct-De;CsJ-HHH] for rate rule [Ct-H_Ct-CO;CsJ-HHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH3(20)+S(18883)=S(19063) 1.647771e+05 2.467 4.973
748. CH2(S)(26) + C=C=C([O])O(10540) ⇔ CC=[C]C(=O)O(19063) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.8+6.7+6.6
Arrhenius(A=(3.97e+13,'cm^3/(mol*s)'), n=-0.324, Ea=(-0.935,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene-HH;Cd_pri Exact match found for rate rule [carbene-HH;Cd_pri] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -99.50
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(26), S(19063); S(10540), S(19063); ! From training reaction 4 used for carbene-HH;Cd_pri ! Exact match found for rate rule [carbene-HH;Cd_pri] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene CH2(S)(26)+S(10540)=S(19063) 3.970000e+13 -0.324 -0.935
750. O2(4) + CH2CHCHCH(355) ⇔ HO2(12) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+1.7+3.1+3.8
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(18.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;Cds/H/R!H!Val7] for rate rule [O2b;Cds/H/Deloc_d_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = -15.66
! Template reaction: Disproportionation ! Flux pairs: C4H5(355), S(28060); O2(4), HO2(12); ! Estimated using template [O2b;Cds/H/R!H!Val7] for rate rule [O2b;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(4)+C4H5(355)=HO2(12)+S(28060) 6.000000e+11 0.000 18.500
751. C2H(23) + C2H3(30) ⇔ CH2CHCCH(28060) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 90 C2H3 + C2H <=> C4H4 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R] family: R_Recombination""")
H298 (kcal/mol) = -137.83
S298 (cal/mol*K) = -41.18
G298 (kcal/mol) = -125.56
! Template reaction: R_Recombination ! Flux pairs: C2H(23), S(28060); C2H3(30), S(28060); ! Matched reaction 90 C2H3 + C2H <=> C4H4 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R] ! family: R_Recombination C2H(23)+C2H3(30)=S(28060) 1.000000e+14 0.000 0.000
752. H(5) + CH2CHCCH(28060) ⇔ CH2CHCHCH(355) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.7+7.0
Arrhenius(A=(2.642e+08,'cm^3/(mol*s)'), n=1.548, Ea=(4.546,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 195 C4H4-2 + H <=> C4H5-7 in R_Addition_MultipleBond/training This reaction matched rate rule [Ct-Cd_Ct-H;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -34.75
S298 (cal/mol*K) = -25.33
G298 (kcal/mol) = -27.21
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(5), C4H5(355); S(28060), C4H5(355); ! Matched reaction 195 C4H4-2 + H <=> C4H5-7 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ct-Cd_Ct-H;HJ] ! family: R_Addition_MultipleBond H(5)+S(28060)=C4H5(355) 2.642000e+08 1.548 4.546 DUPLICATE
753. O(6) + CH2CHCHCH(355) ⇔ OH(7) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.1
Arrhenius(A=(8.4507e+11,'cm^3/(mol*s)'), n=0.375, Ea=(0.375,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H/Deloc_d_Rrad] + [O_atom_triplet;CH_d_Rrad] for rate rule [O_atom_triplet;Cds/H/Deloc_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -68.05
S298 (cal/mol*K) = 3.38
G298 (kcal/mol) = -69.06
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H/Deloc_d_Rrad] + [O_atom_triplet;CH_d_Rrad] for rate rule ! [O_atom_triplet;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation O(6)+C4H5(355)=OH(7)+S(28060) 8.450697e+11 0.375 0.375
756. HO2(12) + CH2CHCHCH(355) ⇔ H2O2(13) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.8
Arrhenius(A=(1.67332e+08,'cm^3/(mol*s)'), n=1.345, Ea=(-0.805,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cds/H/Deloc_d_Rrad] + [O_rad/NonDeO;CH_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H/Deloc_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.18
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -51.90
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cds/H/Deloc_d_Rrad] + [O_rad/NonDeO;CH_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HO2(12)+C4H5(355)=H2O2(13)+S(28060) 1.673320e+08 1.345 -0.805
757. CH2(T)(19) + CH2CHCHCH(355) ⇔ CH3(20) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.2+7.4
Arrhenius(A=(9.21954e+10,'cm^3/(mol*s)'), n=0.75, Ea=(0.75,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/Deloc_d_Rrad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -75.75
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -75.06
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH2(T)(19)+C4H5(355)=CH3(20)+S(28060) 9.219544e+10 0.750 0.750
758. HCO(16) + CH2CHCHCH(355) ⇔ CH2O(21) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.74597e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H/Deloc_d_Rrad] for rate rule [CO_pri_rad;Cds/H/Deloc_d_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -53.67
S298 (cal/mol*K) = -3.44
G298 (kcal/mol) = -52.65
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H/Deloc_d_Rrad] for rate rule [CO_pri_rad;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation HCO(16)+C4H5(355)=CH2O(21)+S(28060) 7.745967e+12 0.000 0.000
759. C2H(23) + CH2CHCHCH(355) ⇔ C2H2(24) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.74597e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H/Deloc_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/Deloc_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.41
S298 (cal/mol*K) = -6.00
G298 (kcal/mol) = -96.62
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H/Deloc_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H(23)+C4H5(355)=C2H2(24)+S(28060) 7.745967e+12 0.000 0.000
760. CH2OH(34) + CH2CHCHCH(355) ⇔ CH3OH(27) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.8+6.0+6.1
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/O;Cds/H/Deloc_d_Rrad] Euclidian distance = 3.1622776601683795 family: Disproportionation""")
H298 (kcal/mol) = -62.00
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = -61.08
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/O;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 3.1622776601683795 ! family: Disproportionation CH2OH(34)+C4H5(355)=CH3OH(27)+S(28060) 2.449490e+12 0.000 2.500
761. CH3O(28) + CH2CHCHCH(355) ⇔ CH3OH(27) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cds/H/Deloc_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H/Deloc_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.47
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = -70.67
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cds/H/Deloc_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3O(28)+C4H5(355)=CH3OH(27)+S(28060) 2.000000e+12 0.000 0.000
762. HCCO(22) + CH2CHCHCH(355) ⇔ CH2CO(29) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -71.43
S298 (cal/mol*K) = -3.26
G298 (kcal/mol) = -70.46
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation HCCO(22)+C4H5(355)=CH2CO(29)+S(28060) 4.800000e+11 0.000 0.000
763. C2H3(30) + CH2CHCHCH(355) ⇔ C2H4(31) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.02
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -74.35
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H3(30)+C4H5(355)=C2H4(31)+S(28060) 4.800000e+11 0.000 0.000
764. C2H5(33) + CH2CHCHCH(355) ⇔ C2H6(32) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.8+6.0+6.1
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/Cs;Cds/H/Deloc_d_Rrad] Euclidian distance = 3.1622776601683795 family: Disproportionation""")
H298 (kcal/mol) = -66.31
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -64.38
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/Cs;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 3.1622776601683795 ! family: Disproportionation C2H5(33)+C4H5(355)=C2H6(32)+S(28060) 2.449490e+12 0.000 2.500
765. ketene(T)(48) + CH2CHCHCH(355) ⇔ CH2CHO(36) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.74597e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cds/H/Deloc_d_Rrad] for rate rule [Y_1centerbirad;Cds/H/Deloc_d_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -51.91
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = -51.02
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;Cds/H/Deloc_d_Rrad] for rate rule [Y_1centerbirad;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H2O(48)+C4H5(355)=CH2CHO(36)+S(28060) 7.745967e+12 0.000 0.000
766. CH2CHO(36) + CH2CHCHCH(355) ⇔ CH3CHO(37) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.8+6.0+6.1
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/CO;Cds/H/Deloc_d_Rrad] Euclidian distance = 3.1622776601683795 family: Disproportionation""")
H298 (kcal/mol) = -61.37
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -61.08
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/CO;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 3.1622776601683795 ! family: Disproportionation CH2CHO(36)+C4H5(355)=CH3CHO(37)+S(28060) 2.449490e+12 0.000 2.500
767. CH3CO(35) + CH2CHCHCH(355) ⇔ CH3CHO(37) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.74597e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H/Deloc_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H/Deloc_d_Rrad] Euclidian distance = 3.0 family: Disproportionation""")
H298 (kcal/mol) = -54.67
S298 (cal/mol*K) = -2.84
G298 (kcal/mol) = -53.82
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H/Deloc_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 3.0 ! family: Disproportionation CH3CO(35)+C4H5(355)=CH3CHO(37)+S(28060) 7.745967e+12 0.000 0.000
768. CH3(20) + CH2CHCHCH(355) ⇔ CH4(3) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.8+6.0+6.1
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(3,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;Cds/H/R!H!Val7] for rate rule [C_methyl;Cds/H/Deloc_d_Rrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -70.33
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -69.12
! Template reaction: Disproportionation ! Estimated using template [C_methyl;Cds/H/R!H!Val7] for rate rule [C_methyl;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(20)+C4H5(355)=CH4(3)+S(28060) 3.000000e+12 0.000 3.000
769. [CH2]O[O](67) + CH2CHCHCH(355) ⇔ CH3OO(201) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.8+6.0+6.1
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/O;Cds/H/Deloc_d_Rrad] Euclidian distance = 3.1622776601683795 family: Disproportionation""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -64.98
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/O;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 3.1622776601683795 ! family: Disproportionation CH2O2(67)+C4H5(355)=CH3OO(201)+S(28060) 2.449490e+12 0.000 2.500
770. C3H3(4828) + CH2CHCHCH(355) ⇔ propyne(2596) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.8+6.0+6.1
Arrhenius(A=(2.44949e+12,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/Ct;Cds/H/Deloc_d_Rrad] Euclidian distance = 3.1622776601683795 family: Disproportionation""")
H298 (kcal/mol) = -57.26
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -56.15
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H/R!H!Val7] for rate rule [C_rad/H2/Ct;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 3.1622776601683795 ! family: Disproportionation C3H3(4828)+C4H5(355)=C3H4(2596)+S(28060) 2.449490e+12 0.000 2.500
771. C3H3(4828) + CH2CHCHCH(355) ⇔ allene(5216) + CH2CHCCH(28060) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -56.48
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -55.47
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation C3H3(4828)+C4H5(355)=C3H4(5216)+S(28060) 4.800000e+11 0.000 0.000
772. CH2CHCHCH(355) + c-C4H5(26595) ⇔ CH2CHCCH(28060) + C4H6a(26589) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cds/H/Deloc_d_Rrad] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -51.90
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -50.96
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C4H5(355)+S(26595)=S(28060)+S(26589) 1.526000e+12 0.000 -0.550
773. CH2CHCHCH(355) + CH2CHCHCH(355) ⇔ CH2CHCCH(28060) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.22
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = -75.85
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad] ! Euclidian distance = 2.0 ! family: Disproportionation C4H5(355)+C4H5(355)=S(28060)+S(26591) 4.800000e+11 0.000 0.000
774. [C]=CC=C(43119) ⇔ CH2CHCCH(28060) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+10.5+11.1+11.3
Arrhenius(A=(7.99854e+12,'s^-1'), n=-0.202, Ea=(8.145,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdHC] Euclidian distance = 1.7320508075688772 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -44.76
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -43.99
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(43119), S(28060); ! Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdHC] ! Euclidian distance = 1.7320508075688772 ! family: Singlet_Carbene_Intra_Disproportionation S(43119)=S(28060) 7.998540e+12 -0.202 8.145
775. [CH]=C(C=C)C[CH2](43224) ⇔ C2H4(31) + CH2CHCCH(28060) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -15.43
S298 (cal/mol*K) = 19.56
G298 (kcal/mol) = -21.26
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(43224), S(28060); S(43224), C2H4(31); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(43224)=C2H4(31)+S(28060) 5.000000e+12 0.000 0.000
776. C#C[C]C(43117) ⇔ CH2CHCCH(28060) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+9.1+9.9+10.2
Arrhenius(A=(1.84394e+15,'s^-1'), n=-1.078, Ea=(13.587,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;CsJ2C;CH] for rate rule [CsJ2-C;CsJ2C;CH3] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -72.93
S298 (cal/mol*K) = -22.73
G298 (kcal/mol) = -66.15
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(43117), S(28060); ! Estimated using template [CsJ2-C;CsJ2C;CH] for rate rule [CsJ2-C;CsJ2C;CH3] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Singlet_Carbene_Intra_Disproportionation S(43117)=S(28060) 1.843941e+15 -1.078 13.587
777. O2(4) + CH2CHCCH(28060) ⇔ C=C[C]=CO[O](43298) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+2.3+4.3+5.3
Arrhenius(A=(7.29834e+07,'cm^3/(mol*s)'), n=1.797, Ea=(22.72,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct-H_Ct-Cd;YJ] for rate rule [Ct-H_Ct-Cd;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 91.9 to 95.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.96
S298 (cal/mol*K) = -29.81
G298 (kcal/mol) = 30.84
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(4), S(43298); S(28060), S(43298); ! Estimated using template [Ct-H_Ct-Cd;YJ] for rate rule [Ct-H_Ct-Cd;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 91.9 to 95.1 kJ/mol to match endothermicity of reaction. O2(4)+S(28060)=S(43298) 7.298341e+07 1.797 22.720
778. H(5) + C3H3(4828) ⇔ [CH2][C]=C(5217) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.0+7.5+7.8
Arrhenius(A=(4.27827e+09,'cm^3/(mol*s)'), n=1.383, Ea=(3.611,'kcal/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -38.70
S298 (cal/mol*K) = -22.98
G298 (kcal/mol) = -31.85
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(5), C3H4(5217); C3H3(4828), C3H4(5217); ! Estimated using an average for rate rule [Ct_Ct;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(5)+C3H3(4828)=C3H4(5217) 4.278270e+09 1.383 3.611
779. O(6) + [CH2][C]=C(5217) ⇔ OH(7) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.8+8.0+8.0
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -64.11
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -64.41
! Template reaction: Disproportionation ! From training reaction 172 used for O_atom_triplet;Cds/H2_d_Crad ! Exact match found for rate rule [O_atom_triplet;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O(6)+C3H4(5217)=OH(7)+C3H3(4828) 2.000000e+14 0.000 2.390
780. H(5) + [CH2][C]=C(5217) ⇔ H2(8) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 171 used for H_rad;Cds/H2_d_Crad Exact match found for rate rule [H_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -65.51
S298 (cal/mol*K) = -0.63
G298 (kcal/mol) = -65.32
! Template reaction: Disproportionation ! From training reaction 171 used for H_rad;Cds/H2_d_Crad ! Exact match found for rate rule [H_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation H(5)+C3H4(5217)=H2(8)+C3H3(4828) 8.000000e+13 0.000 0.000
781. OH(7) + [CH2][C]=C(5217) ⇔ H2O(9) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.3+7.6+7.8
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4.78,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -80.06
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -79.07
! Template reaction: Disproportionation ! From training reaction 173 used for O_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [O_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation OH(7)+C3H4(5217)=H2O(9)+C3H3(4828) 2.000000e+14 0.000 4.780
782. O2(4) + [CH2][C]=C(5217) ⇔ HO2(12) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+5.8+5.8
Arrhenius(A=(2.08e+16,'cm^3/(mol*s)'), n=-1.26, Ea=(3.31,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 1 used for O2b;Cds/H2_d_Crad Exact match found for rate rule [O2b;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -10.67
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -11.01
! Template reaction: Disproportionation ! From training reaction 1 used for O2b;Cds/H2_d_Crad ! Exact match found for rate rule [O2b;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation O2(4)+C3H4(5217)=HO2(12)+C3H3(4828) 2.080000e+16 -1.260 3.310
783. HO2(12) + [CH2][C]=C(5217) ⇔ H2O2(13) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(56000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -48.23
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -47.26
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation HO2(12)+C3H4(5217)=H2O2(13)+C3H3(4828) 5.600000e+04 2.690 -1.610
784. CH2(T)(19) + [CH2][C]=C(5217) ⇔ CH3(20) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.8+8.0+8.0
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2.39,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -4.64
G298 (kcal/mol) = -70.41
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cds/H2_d_Crad] for rate rule [CH2_triplet;Cds/H2_d_Crad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH2(T)(19)+C3H4(5217)=CH3(20)+C3H3(4828) 2.000000e+14 0.000 2.390
785. HCO(16) + [CH2][C]=C(5217) ⇔ CH2O(21) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.73
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -48.00
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation HCO(16)+C3H4(5217)=CH2O(21)+C3H3(4828) 4.000000e+13 0.000 0.000
786. C2H(23) + [CH2][C]=C(5217) ⇔ C2H2(24) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -94.46
S298 (cal/mol*K) = -8.35
G298 (kcal/mol) = -91.97
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H(23)+C3H4(5217)=C2H2(24)+C3H3(4828) 4.000000e+13 0.000 0.000
787. HCCO(22) + [CH2][C]=C(5217) ⇔ CH2CO(29) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.92e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -67.49
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -65.81
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation HCCO(22)+C3H4(5217)=CH2CO(29)+C3H3(4828) 1.920000e+12 0.000 0.000
788. C2H3(30) + [CH2][C]=C(5217) ⇔ C2H4(31) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.92e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -72.08
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -69.70
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H3(30)+C3H4(5217)=C2H4(31)+C3H3(4828) 1.920000e+12 0.000 0.000
789. C2H5(33) + [CH2][C]=C(5217) ⇔ C2H6(32) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -62.36
S298 (cal/mol*K) = -8.84
G298 (kcal/mol) = -59.73
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H5(33)+C3H4(5217)=C2H6(32)+C3H3(4828) 8.000000e+13 0.000 0.000
790. CH2CHO(36) + [CH2][C]=C(5217) ⇔ CH3CHO(37) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -57.42
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -56.43
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH2CHO(36)+C3H4(5217)=CH3CHO(37)+C3H3(4828) 8.000000e+13 0.000 0.000
791. CH3CO(35) + [CH2][C]=C(5217) ⇔ CH3CHO(37) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -50.72
S298 (cal/mol*K) = -5.19
G298 (kcal/mol) = -49.17
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cds/H2_d_Crad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH3CO(35)+C3H4(5217)=CH3CHO(37)+C3H3(4828) 4.000000e+13 0.000 0.000
792. CH3(20) + [CH2][C]=C(5217) ⇔ CH4(3) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl-H_or_Val7-3;Cds/H2_d_Crad] for rate rule [C_methyl;Cds/H2_d_Crad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -66.38
S298 (cal/mol*K) = -6.40
G298 (kcal/mol) = -64.47
! Template reaction: Disproportionation ! Estimated using template [C_methyl-H_or_Val7-3;Cds/H2_d_Crad] for rate rule [C_methyl;Cds/H2_d_Crad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH3(20)+C3H4(5217)=CH4(3)+C3H3(4828) 8.000000e+13 0.000 0.000
793. [CH2]O[O](67) + [CH2][C]=C(5217) ⇔ CH3OO(201) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -62.32
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -60.34
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH2O2(67)+C3H4(5217)=CH3OO(201)+C3H3(4828) 8.000000e+13 0.000 0.000
794. CH2OH(34) + [CH2][C]=C(5217) ⇔ CH3OH(27) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -58.05
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -56.43
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH2OH(34)+C3H4(5217)=CH3OH(27)+C3H3(4828) 8.000000e+13 0.000 0.000
795. CH3O(28) + [CH2][C]=C(5217) ⇔ CH3OH(27) + C3H3(4828) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(56000,'cm^3/(mol*s)'), n=2.69, Ea=(-1.61,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -66.53
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = -66.03
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH3O(28)+C3H4(5217)=CH3OH(27)+C3H3(4828) 5.600000e+04 2.690 -1.610
796. C3H3(4828) + [CH2][C]=C(5217) ⇔ C3H3(4828) + propyne(2596) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -53.32
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = -51.51
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cds/H2_d_Crad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C3H3(4828)+C3H4(5217)=C3H3(4828)+C3H4(2596) 8.000000e+13 0.000 0.000
797. C3H3(4828) + [CH2][C]=C(5217) ⇔ C3H3(4828) + allene(5216) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.92e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -52.53
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -50.82
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C3H3(4828)+C3H4(5217)=C3H3(4828)+C3H4(5216) 1.920000e+12 0.000 0.000
798. O2(4) + [CH2][C]=C(5217) ⇔ [CH2]C(DC)O[O](11197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.7+5.9+6.1
Arrhenius(A=(7.26444e+06,'cm^3/(mol*s)'), n=1.598, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -44.76
S298 (cal/mol*K) = -39.40
G298 (kcal/mol) = -33.02
! Template reaction: R_Recombination ! Flux pairs: C3H4(5217), S(11197); O2(4), S(11197); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(4)+C3H4(5217)=S(11197) 7.264440e+06 1.598 0.000
799. [CH2][C]=C(5217) + CH2CHCHCH(355) ⇔ C3H3(4828) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.92e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -73.28
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -71.21
! Template reaction: Disproportionation ! From training reaction 212 used for Cd_pri_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Cd_pri_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C3H4(5217)+C4H5(355)=C3H3(4828)+S(26591) 1.920000e+12 0.000 0.000
800. H(5) + [CH2][C]=C(5217) ⇔ propen2yl(2598) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+8.7+8.5+8.3
Arrhenius(A=(1.63133e+19,'cm^3/(mol*s)'), n=-1.493, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard Deviation in ln(k): 7.13613102162 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -89.21
S298 (cal/mol*K) = -27.07
G298 (kcal/mol) = -81.14
! Template reaction: R_Recombination ! Flux pairs: C3H4(5217), C3H5(2598); H(5), C3H5(2598); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard ! Deviation in ln(k): 7.13613102162 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(5)+C3H4(5217)=C3H5(2598) 1.631332e+19 -1.493 0.000
801. HCO(16) + [CH2][C]=C(5217) ⇔ CO(14) + propen2yl(2598) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 17 used for Y_rad;HCO Exact match found for rate rule [Y_rad;HCO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -73.59
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -71.79
! Template reaction: CO_Disproportionation ! Flux pairs: C3H4(5217), C3H5(2598); HCO(16), CO(14); ! From training reaction 17 used for Y_rad;HCO ! Exact match found for rate rule [Y_rad;HCO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(16)+C3H4(5217)=CO(14)+C3H5(2598) 2.000000e+13 0.000 0.000
802. HOCO(62) + [CH2][C]=C(5217) ⇔ CO2(15) + propen2yl(2598) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.5+7.5
Arrhenius(A=(8.33299e+10,'cm^3/(mol*s)'), n=0.793, Ea=(-0.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.55
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -84.91
! Template reaction: Disproportionation ! Flux pairs: C3H4(5217), C3H5(2598); HOCO(62), CO2(15); ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(62)+C3H4(5217)=CO2(15)+C3H5(2598) 8.332985e+10 0.793 -0.094
803. formyloxy(63) + [CH2][C]=C(5217) ⇔ CO2(15) + propen2yl(2598) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.29782e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;COpri_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.02
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -98.34
! Template reaction: Disproportionation ! Estimated using template [Y_rad;COpri_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(63)+C3H4(5217)=CO2(15)+C3H5(2598) 2.297825e+13 0.000 0.000
804. C2H3(30) + [CH2][C]=C(5217) ⇔ C2H2(24) + propen2yl(2598) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 174 used for Y_rad;Cds/H2_d_Crad Exact match found for rate rule [Y_rad;Cds/H2_d_Crad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -53.61
S298 (cal/mol*K) = -7.70
G298 (kcal/mol) = -51.32
! Template reaction: Disproportionation ! From training reaction 174 used for Y_rad;Cds/H2_d_Crad ! Exact match found for rate rule [Y_rad;Cds/H2_d_Crad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C2H3(30)+C3H4(5217)=C2H2(24)+C3H5(2598) 4.000000e+13 0.000 0.000
805. C=C[C]=CO[O](43298) ⇔ O2(S)(997) + CH2CHCCH(28060) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = 0.58
S298 (cal/mol*K) = 29.81
G298 (kcal/mol) = -8.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(43298), O2(S)(997); S(43298), S(28060); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(43298)=O2(S)(997)+S(28060) 5.000000e+12 0.000 0.000
806. CHCHOH(59) ⇔ CH2CHO(36) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+1.5+5.3+7.3
Arrhenius(A=(6718.85,'s^-1'), n=2.585, Ea=(45.92,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = -27.04
S298 (cal/mol*K) = -0.90
G298 (kcal/mol) = -26.77
! Template reaction: intra_H_migration ! Flux pairs: CHCHOH(59), CH2CHO(36); ! Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration CHCHOH(59)=CH2CHO(36) 6.718852e+03 2.585 45.920
807. OH(7) + C2H2(24) ⇔ CHCHOH(59) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+6.0+6.0
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0.46,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2762 OH + C2H2 <=> C2H3O-5 in R_Addition_MultipleBond/training This reaction matched rate rule [Ct-H_Ct-H;OJ_pri] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -32.04
S298 (cal/mol*K) = -28.94
G298 (kcal/mol) = -23.42
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(7), CHCHOH(59); C2H2(24), CHCHOH(59); ! Matched reaction 2762 OH + C2H2 <=> C2H3O-5 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Ct-H_Ct-H;OJ_pri] ! family: R_Addition_MultipleBond OH(7)+C2H2(24)=CHCHOH(59) 1.210000e+12 0.000 0.460
808. H(5) + ketene(T)(48) ⇔ CHCHOH(59) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+8.4+8.2+8.0
Arrhenius(A=(8.15666e+18,'cm^3/(mol*s)'), n=-1.493, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard Deviation in ln(k): 7.13613102162 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -59.63
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = -51.46
! Template reaction: R_Recombination ! Flux pairs: C2H2O(48), CHCHOH(59); H(5), CHCHOH(59); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O Total Standard ! Deviation in ln(k): 7.13613102162 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(5)+C2H2O(48)=CHCHOH(59) 8.156660e+18 -1.493 0.000
809. HO2(12) + ketene(T)(48) ⇔ O2(4) + CHCHOH(59) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.5+3.6+4.2
Arrhenius(A=(3159.66,'cm^3/(mol*s)'), n=2.302, Ea=(8.568,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;O_rad/OneDeC] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.26
S298 (cal/mol*K) = -5.59
G298 (kcal/mol) = -8.60
! Template reaction: H_Abstraction ! Estimated using average of templates [X_H;O_rad/OneDeC] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(12)+C2H2O(48)=O2(4)+CHCHOH(59) 3.159663e+03 2.302 8.568
810. O2(4) + [CH]=C=C=C=O(47221) ⇔ C#CC(=C=O)O[O](49979) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(1.21695e+14,'cm^3/(mol*s)'), n=-0.429, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -9.02
S298 (cal/mol*K) = -33.66
G298 (kcal/mol) = 1.02
! Template reaction: R_Recombination ! Flux pairs: S(47221), S(49979); O2(4), S(49979); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing Total Standard ! Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(4)+S(47221)=S(49979) 1.216948e+14 -0.429 0.000
811. [CH]=C=C=C=O(47221) ⇔ O=C=C1[C]=C1(51013) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+2.5+5.8+7.5
Arrhenius(A=(1.04034e+12,'s^-1'), n=0.141, Ea=(45.411,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;doublebond_intra;radadd_intra_cdsingleH] + [R3;doublebond_intra;radadd_intra_cdsingle] for rate rule [R3;doublebond_intra;radadd_intra_cdsingleH] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic Ea raised from 188.2 to 190.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.99
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = 47.22
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(47221), S(51013); ! Estimated using average of templates [Rn;doublebond_intra;radadd_intra_cdsingleH] + [R3;doublebond_intra;radadd_intra_cdsingle] for rate rule ! [R3;doublebond_intra;radadd_intra_cdsingleH] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 188.2 to 190.0 kJ/mol to match endothermicity of reaction. S(47221)=S(51013) 1.040342e+12 0.141 45.411
812. O2(4) + [CH]=C=C=C=O(47221) ⇔ [O]OC=C=C=C=O(51137) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.0+5.7+6.2
Arrhenius(A=(0.690212,'cm^3/(mol*s)'), n=3.73, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -13.56
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -3.75
! Template reaction: R_Recombination ! Flux pairs: S(47221), S(51137); O2(4), S(51137); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R Total Standard Deviation in ! ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(4)+S(47221)=S(51137) 6.902120e-01 3.730 0.000
813. O(6) + [CH]=C=C=C=O(47221) ⇔ [O]C=C=C=C=O(53668) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.9
Arrhenius(A=(1.29807e+09,'cm^3/(mol*s)'), n=1.068, Ea=(-2.091,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -118.23
S298 (cal/mol*K) = -30.39
G298 (kcal/mol) = -109.17
! Template reaction: Birad_R_Recombination ! Flux pairs: O(6), S(53668); S(47221), S(53668); ! Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(6)+S(47221)=S(53668) 1.298065e+09 1.068 -2.091
814. O(6) + [O]C=C=C=C=O(53668) ⇔ [O]OC=C=C=C=O(51137) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(1.23145e+10,'cm^3/(mol*s)'), n=0.968, Ea=(-0.479,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -14.47
S298 (cal/mol*K) = -30.47
G298 (kcal/mol) = -5.39
! Template reaction: Birad_R_Recombination ! Flux pairs: S(53668), S(51137); O(6), S(51137); ! Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination O(6)+S(53668)=S(51137) 1.231447e+10 0.968 -0.479
815. [O]C=C=C=C=O(53668) ⇔ O=C=C=C1[CH]O1(53749) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+3.0+6.3+8.0
Arrhenius(A=(1.16685e+13,'s^-1'), n=-0.05, Ea=(45.228,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_H;radadd_intra] Euclidian distance = 2.23606797749979 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 17.85
S298 (cal/mol*K) = -12.22
G298 (kcal/mol) = 21.49
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(53668), S(53749); ! Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_H;radadd_intra] ! Euclidian distance = 2.23606797749979 ! family: Intra_R_Add_Endocyclic S(53668)=S(53749) 1.166848e+13 -0.050 45.228
816. [O]C=C=C=C=O(53668) ⇔ O=C=C1[C]=CO1(53753) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+2.3+5.7+7.3
Arrhenius(A=(3.26864e+10,'s^-1'), n=0.516, Ea=(44.581,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4;multiplebond_intra;radadd_intra_O] + [R4;doublebond_intra;radadd_intra] for rate rule [R4;doublebond_intra;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic Ea raised from 185.8 to 186.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.40
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = 46.75
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(53668), S(53753); ! Estimated using average of templates [R4;multiplebond_intra;radadd_intra_O] + [R4;doublebond_intra;radadd_intra] for rate rule ! [R4;doublebond_intra;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 185.8 to 186.5 kJ/mol to match endothermicity of reaction. S(53668)=S(53753) 3.268635e+10 0.516 44.581
817. H(5) + O=C=C=C=C=O(53751) ⇔ [O]C=C=C=C=O(53668) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.5+7.1+7.4
Arrhenius(A=(1.246e+09,'cm^3/(mol*s)'), n=1.429, Ea=(3.987,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Cdd;HJ] for rate rule [Ck_Ca;HJ] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -57.17
S298 (cal/mol*K) = -21.97
G298 (kcal/mol) = -50.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(53751), S(53668); H(5), S(53668); ! Estimated using template [Cdd_Cdd;HJ] for rate rule [Ck_Ca;HJ] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(5)+S(53751)=S(53668) 1.246000e+09 1.429 3.987
818. H(5) + [O]C=C=C=C=O(53668) ⇔ H2(8) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;COpri_Rrad] for rate rule [H_rad;COpri_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -47.04
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -46.55
! Template reaction: Disproportionation ! Flux pairs: S(53668), S(53751); H(5), H2(8); ! Estimated using template [H_rad;COpri_Rrad] for rate rule [H_rad;COpri_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(5)+S(53668)=H2(8)+S(53751) 1.100000e+13 0.000 0.000
819. O(6) + [O]C=C=C=C=O(53668) ⇔ OH(7) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;COpri_Rrad] for rate rule [O_atom_triplet;COpri_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -45.64
S298 (cal/mol*K) = 0.02
G298 (kcal/mol) = -45.65
! Template reaction: Disproportionation ! Flux pairs: S(53668), S(53751); O(6), OH(7); ! Estimated using template [O_atom_triplet;COpri_Rrad] for rate rule [O_atom_triplet;COpri_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(6)+S(53668)=OH(7)+S(53751) 2.000000e+13 0.000 4.000
820. OH(7) + [O]C=C=C=C=O(53668) ⇔ H2O(9) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;COpri_Rrad] for rate rule [O_pri_rad;COpri_Cdrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -61.60
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -60.31
! Template reaction: Disproportionation ! Flux pairs: S(53668), S(53751); OH(7), H2O(9); ! Estimated using template [O_pri_rad;COpri_Rrad] for rate rule [O_pri_rad;COpri_Cdrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(7)+S(53668)=H2O(9)+S(53751) 1.200000e+13 0.000 0.000
821. HO2(12) + [O]C=C=C=C=O(53668) ⇔ H2O2(13) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.4+6.6+6.7
Arrhenius(A=(1.46482e+08,'cm^3/(mol*s)'), n=1.345, Ea=(-0.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Cdrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -29.77
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -28.49
! Template reaction: Disproportionation ! Flux pairs: S(53668), S(53751); HO2(12), H2O2(13); ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Cdrad] ! Euclidian distance = 2.0 ! family: Disproportionation HO2(12)+S(53668)=H2O2(13)+S(53751) 1.464815e+08 1.345 -0.800
822. CH3(20) + [O]C=C=C=C=O(53668) ⇔ CH4(3) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.6+5.5+5.4
Arrhenius(A=(1.18113e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;COpri_Cdrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -47.91
S298 (cal/mol*K) = -7.41
G298 (kcal/mol) = -45.70
! Template reaction: Disproportionation ! Flux pairs: S(53668), S(53751); CH3(20), CH4(3); ! Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;COpri_Cdrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3(20)+S(53668)=CH4(3)+S(53751) 1.181128e+13 -0.500 0.000
823. HCCO(22) + [O]C=C=C=C=O(53668) ⇔ CH2CO(29) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+12,'cm^3/(mol*s)'), n=-0.14, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Cdrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -49.02
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -47.05
! Template reaction: Disproportionation ! Flux pairs: S(53668), S(53751); HCCO(22), CH2CO(29); ! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Cdrad] ! Euclidian distance = 2.0 ! family: Disproportionation HCCO(22)+S(53668)=CH2CO(29)+S(53751) 6.459636e+12 -0.140 1.200
824. O2(4) + [O]C=C=C=C=O(53668) ⇔ HO2(12) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.4+4.0+4.3
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(7.848,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;COpri_Rrad] for rate rule [O2b;COpri_Cdrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from 0.0 to 32.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.80
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = 7.76
! Template reaction: Disproportionation ! Flux pairs: S(53668), S(53751); O2(4), HO2(12); ! Estimated using template [O2b;COpri_Rrad] for rate rule [O2b;COpri_Cdrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from 0.0 to 32.8 kJ/mol to match endothermicity of reaction. O2(4)+S(53668)=HO2(12)+S(53751) 1.400000e+11 0.000 7.848
825. C3H3(4828) + [O]C=C=C=C=O(53668) ⇔ allene(5216) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+12,'cm^3/(mol*s)'), n=-0.14, Ea=(1.2,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Cdrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -34.06
S298 (cal/mol*K) = -6.74
G298 (kcal/mol) = -32.06
! Template reaction: Disproportionation ! Flux pairs: S(53668), S(53751); C3H3(4828), C3H4(5216); ! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Cdrad] ! Euclidian distance = 2.0 ! family: Disproportionation C3H3(4828)+S(53668)=C3H4(5216)+S(53751) 6.459636e+12 -0.140 1.200
826. C3H3(4828) + [O]C=C=C=C=O(53668) ⇔ propyne(2596) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+5.9+6.0
Arrhenius(A=(1.65995e+12,'cm^3/(mol*s)'), n=-0.047, Ea=(1.024,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;COpri_Cdrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -34.85
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -32.74
! Template reaction: Disproportionation ! Flux pairs: S(53668), S(53751); C3H3(4828), C3H4(2596); ! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;COpri_Cdrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation C3H3(4828)+S(53668)=C3H4(2596)+S(53751) 1.659953e+12 -0.047 1.024
827. CH2(T)(19) + [O]C=C=C=C=O(53668) ⇔ CH3(20) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4.03965e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -53.33
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -51.65
! Template reaction: Disproportionation ! Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2(T)(19)+S(53668)=CH3(20)+S(53751) 4.039648e+12 0.000 0.000
828. HCO(16) + [O]C=C=C=C=O(53668) ⇔ CH2O(21) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -31.26
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -29.23
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(16)+S(53668)=CH2O(21)+S(53751) 1.810000e+14 0.000 0.000
829. C2H(23) + [O]C=C=C=C=O(53668) ⇔ C2H2(24) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.30423e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.00
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -73.21
! Template reaction: Disproportionation ! Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H(23)+S(53668)=C2H2(24)+S(53751) 6.304228e+12 0.000 0.000
830. C2H3(30) + [O]C=C=C=C=O(53668) ⇔ C2H4(31) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -53.61
S298 (cal/mol*K) = -8.97
G298 (kcal/mol) = -50.94
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3(30)+S(53668)=C2H4(31)+S(53751) 2.410000e+12 0.000 6.000
831. C2H5(33) + [O]C=C=C=C=O(53668) ⇔ C2H6(32) + O=C=C=C=C=O(53751) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -43.90
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -40.96
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H5(33)+S(53668)=C2H6(32)+S(53751) 9.640000e+11 0.000 6.000
832. [O]C=C=C=C=O(53668) + CH2CHCHCH(355) ⇔ O=C=C=C=C=O(53751) + butadiene13(26591) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -54.81
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -52.44
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation S(53668)+C4H5(355)=S(53751)+S(26591) 2.410000e+12 0.000 6.000

Model 2: Unique Reactions (1353)


IndexReactionFamily
6. H + H + H2 ⇔ H2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+3.2+3.0+3.0
Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17
! Library reaction: Unclassified H+H+H2=H2+H2 9.000000e+16 -0.600 0.000
7. H + H + H2O ⇔ H2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.0+3.8+3.6
Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17
! Library reaction: Unclassified H+H+H2O=H2+H2O 5.624000e+19 -1.250 0.000
8. H + H + CO2 ⇔ H2 + CO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+2.7+2.4+2.1
Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17
! Library reaction: Unclassified H+H+CO2=H2+CO2 5.500000e+20 -2.000 0.000
40. HCO + H2O ⇔ CO + H + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+5.3+6.4+6.9
Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 15.65
S298 (cal/mol*K) = 21.04
G298 (kcal/mol) = 9.38
! Library reaction: Unclassified HCO+H2O=CO+H+H2O 1.122000e+18 -1.000 17.000
43. C + OH ⇔ CO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -154.58
S298 (cal/mol*K) = -7.04
G298 (kcal/mol) = -152.48
! Library reaction: Unclassified C+OH=CO+H 5.000000e+13 0.000 0.000
44. C + O2 ⇔ CO + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.7
Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -138.15
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = -137.83
! Library reaction: Unclassified C+O2=CO+O 5.800000e+13 0.000 0.576
45. CH + H ⇔ C + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.58
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -22.94
! Library reaction: Unclassified CH+H=C+H2 1.100000e+14 0.000 0.000
55. CH2 + O ⇔ H + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -91.18
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -90.01
! Library reaction: Unclassified CH2+O=H+HCO 8.000000e+13 0.000 0.000
59. CH2 + O2 ⇔ HCO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+6.8+6.9
Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.76
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -75.36
! Library reaction: Unclassified CH2+O2=HCO+OH 1.060000e+13 0.000 1.500
62. C + CH2 ⇔ C2H + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -77.63
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -75.89
! Library reaction: Unclassified C+CH2=C2H+H 5.000000e+13 0.000 0.000
65. CH2 + CH2 ⇔ C2H2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -133.00
S298 (cal/mol*K) = -13.68
G298 (kcal/mol) = -128.92
! Library reaction: Unclassified CH2+CH2=C2H2+H2 3.200000e+13 0.000 0.000
69. CH2* + O ⇔ CO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -188.72
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -187.15
! Library reaction: Unclassified CH2*+O=CO+H2 1.500000e+13 0.000 0.000
70. CH2* + O ⇔ H + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -100.16
S298 (cal/mol*K) = -2.68
G298 (kcal/mol) = -99.36
! Library reaction: Unclassified CH2*+O=H+HCO 1.500000e+13 0.000 0.000
73. CH2* + O2 ⇔ CO + H + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.09
S298 (cal/mol*K) = 24.31
G298 (kcal/mol) = -75.33
! Library reaction: Unclassified CH2*+O2=CO+H+OH 2.800000e+13 0.000 0.000
74. CH2* + O2 ⇔ CO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -186.96
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = -186.40
! Library reaction: Unclassified CH2*+O2=CO+H2O 1.200000e+13 0.000 0.000
98. C + CH3 ⇔ C2H2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -99.76
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = -97.16
! Library reaction: Unclassified C+CH3=C2H2+H 5.000000e+13 0.000 0.000
106. CH3 + HCCO ⇔ C2H4 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+HCCO=C2H4+CO 5.000000e+13 0.000 0.000
107. C2H + CH3 ⇔ C3H3 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -35.64
S298 (cal/mol*K) = -8.60
G298 (kcal/mol) = -33.08
! Library reaction: Unclassified C2H+CH3=C3H3+H 2.410000e+13 0.000 0.000
143. C2O + H ⇔ CH + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.31
S298 (cal/mol*K) = 7.74
G298 (kcal/mol) = -7.62
! Library reaction: Unclassified C2O+H=CH+CO 5.000000e+13 0.000 0.000
144. C2O + O ⇔ CO + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -181.95
S298 (cal/mol*K) = 0.15
G298 (kcal/mol) = -181.99
! Library reaction: Unclassified C2O+O=CO+CO 5.000000e+13 0.000 0.000
145. C2O + OH ⇔ CO + CO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.26
S298 (cal/mol*K) = 22.16
G298 (kcal/mol) = -85.87
! Library reaction: Unclassified C2O+OH=CO+CO+H 2.000000e+13 0.000 0.000
146. C2O + O2 ⇔ CO + CO + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -62.84
S298 (cal/mol*K) = 28.11
G298 (kcal/mol) = -71.22
! Library reaction: Unclassified C2O+O2=CO+CO+O 2.000000e+13 0.000 0.000
153. HCCO + OH ⇔ C2O + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCCO+OH=C2O+H2O 3.000000e+13 0.000 0.000
160. C2H2 + OH ⇔ H + HCCOH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.7+5.0+5.8
Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+OH=H+HCCOH 5.040000e+05 2.300 13.500
163. C2H2 + HCO ⇔ C2H3 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.7+6.5+6.9
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -19.36
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -19.81
! Library reaction: Unclassified C2H2+HCO=C2H3+CO 1.000000e+07 2.000 6.000
164. C2H2 + CH2 ⇔ C3H3 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.6+6.1+6.4
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.51
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -11.81
! Library reaction: Unclassified C2H2+CH2=C3H3+H 1.200000e+13 0.000 6.620
165. C2H2 + CH2* ⇔ C3H3 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.49
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -21.15
! Library reaction: Unclassified C2H2+CH2*=C3H3+H 2.000000e+13 0.000 0.000
166. C2H + C2H2 ⇔ C4H2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C2H2=C4H2+H 9.600000e+13 0.000 0.000
167. C2H + C2H2 ⇔ nC4H3 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.8+5.6+4.7+4.1
log10(k(10 bar)/[mole,m,s]) +7.3+6.6+5.7+5.1
Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={Molecule(smiles="C#C"): 2.5, Molecule(smiles="C=C"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C2H2(+M)=nC4H3(+M) 8.300e+10 0.899 -0.363 LOW/ 1.240e+31 -4.718 1.871 / TROE/ 1.000e+00 100 5.61e+03 1.34e+04 /
168. C2H + C2H2 ⇔ iC4H3 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.8+5.6+4.7+4.1
log10(k(10 bar)/[mole,m,s]) +7.3+6.6+5.7+5.1
Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={Molecule(smiles="C#C"): 2.5, Molecule(smiles="C=C"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C2H2(+M)=iC4H3(+M) 8.300e+10 0.899 -0.363 LOW/ 1.240e+31 -4.718 1.871 / TROE/ 1.000e+00 100 5.61e+03 1.34e+04 /
169. C2H2 + HCCO ⇔ C3H3 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.3+4.6+4.7
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+HCCO=C3H3+CO 1.000000e+11 0.000 3.000
170. C2H2 + CH3 ⇔ H + pC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.7+4.9+5.5
Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 6.77
S298 (cal/mol*K) = -7.63
G298 (kcal/mol) = 9.04
! Library reaction: Unclassified C2H2+CH3=H+pC3H4 2.560000e+09 1.100 13.644
171. C2H2 + CH3 ⇔ H + aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+1.4+3.2+4.1
Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = 10.70
! Library reaction: Unclassified C2H2+CH3=H+aC3H4 5.140000e+09 0.860 22.153
172. C2H2 + CH3 ⇔ CH3CCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4-0.6+0.0+0.1
Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+CH3=CH3CCH2 4.990000e+22 -4.390 18.850
174. C2H2 + CH3 ⇔ aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.2+1.5+1.2
Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+CH3=aC3H5 2.680000e+53 -12.820 35.730
178. C2H2 + H2CC ⇔ C4H4 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.1+6.2+6.0+5.4
log10(k(10 bar)/[mole,m,s]) +6.1+6.2+6.2+6.0
Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), efficiencies={Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+H2CC(+M)=C4H4(+M) 3.500e+05 2.055 -2.400 LOW/ 1.400e+60 -12.599 7.417 / TROE/ 9.800e-01 56 580 4.16e+03 /
179. C2H4 + H2CC ⇔ C4H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+H2CC=C4H6 1.000000e+12 0.000 0.000
186. H + HCCOH ⇔ CH2CO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+HCCOH=CH2CO+H 1.000000e+13 0.000 0.000
191. C2H3 + O ⇔ CH3 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -122.50
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -122.27
! Library reaction: Unclassified C2H3+O=CH3+CO 4.800000e+13 0.000 0.000
196. C2H3 + HO2 ⇔ CH2CHO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+HO2=CH2CHO+OH 1.000000e+13 0.000 0.000
199. C2H3 + HCO ⇔ C2H3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+HCO=C2H3CHO 1.800000e+13 0.000 0.000
201. C2H3 + CH3 ⇔ C3H6 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.4+7.1+6.4
log10(k(10 bar)/[mole,m,s]) +7.4+7.4+7.3+6.9
Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(10139.8,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3(+M)=C3H6(+M) 2.500e+13 0.000 0.000 LOW/ 4.270e+58 -11.940 9.770 / TROE/ 1.750e-01 1.34e+03 6e+04 1.01e+04 /
202. C2H3 + CH3 ⇔ H + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+5.6+6.5+6.8
Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3=H+aC3H5 1.500000e+24 -2.830 18.618
203. C2H2 + C2H3 ⇔ C4H4 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.9+5.4+5.6
Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+C2H3=C4H4+H 2.000000e+18 -1.680 10.600
205. C2H2 + C2H3 ⇔ iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.2+2.6+1.9
Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+C2H3=iC4H5 1.600000e+46 -10.980 18.600
207. C2H3 + C2H3 ⇔ H + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.8+6.3+6.5
Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C2H3=H+iC4H5 1.200000e+22 -2.440 13.654
208. C2H3 + C2H3 ⇔ H + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.9+5.7+6.0
Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C2H3=H+nC4H5 2.400000e+20 -2.040 15.361
230. CH3CHO + H ⇔ CH4 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+4.7+4.7+4.7
Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -20.17
S298 (cal/mol*K) = 7.66
G298 (kcal/mol) = -22.46
! Library reaction: Unclassified CH3CHO+H=CH4+HCO 5.000000e+10 0.000 0.000
234. CH3CHO + HCO ⇔ CH4 + CO + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.6+5.4+5.8
Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.53
S298 (cal/mol*K) = 28.70
G298 (kcal/mol) = -13.08
! Library reaction: Unclassified CH3CHO+HCO=CH4+CO+HCO 8.000000e+12 0.000 10.400
236. CH2OCH2 ⇔ CH3 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+1.1+5.2+7.3
Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2=CH3+HCO 3.630000e+13 0.000 57.200
237. CH2OCH2 ⇔ CH3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1+1.4+5.5+7.6
Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2=CH3CHO 7.260000e+13 0.000 57.200
238. CH2OCH2 ⇔ CH4 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9+0.6+4.7+6.8
Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2=CH4+CO 1.210000e+13 0.000 57.200
239. CH2OCH2 + H ⇔ CH2OCH + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.5+6.1+6.4
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2+H=CH2OCH+H2 2.000000e+13 0.000 8.300
240. CH2OCH2 + H ⇔ C2H3 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+2.6+3.0+3.2
Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2+H=C2H3+H2O 5.000000e+09 0.000 5.000
241. CH2OCH2 + H ⇔ C2H4 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.9+4.2+4.4
Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2+H=C2H4+OH 9.510000e+10 0.000 5.000
242. CH2OCH2 + O ⇔ CH2OCH + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.5+5.7
Arrhenius(A=(1.91e+12,'cm^3/(mol*s)'), n=0, Ea=(5250,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2+O=CH2OCH+OH 1.910000e+12 0.000 5.250
243. CH2OCH2 + OH ⇔ CH2OCH + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.5+6.7+6.9
Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2+OH=CH2OCH+H2O 1.780000e+13 0.000 3.610
244. CH2OCH2 + CH3 ⇔ CH2OCH + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.4+4.3+4.7
Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2+CH3=CH2OCH+CH4 1.070000e+12 0.000 11.830
245. CH2OCH ⇔ CH3 + CO Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.6+7.0+7.7+8.0
log10(k(10 bar)/[mole,m,s]) +5.6+8.0+8.7+9.0
ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH+M=CH3+CO+M 3.160e+14 0.000 12.000
246. CH2OCH ⇔ CH2CHO Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.1+4.8+4.6+4.5
log10(k(10 bar)/[mole,m,s]) +6.1+5.8+5.6+5.5
ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH+M=CH2CHO+M 5.000e+09 0.000 0.000
247. CH2OCH ⇔ CH2CO + H Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+6.8+7.2+7.4
log10(k(10 bar)/[mole,m,s]) +6.4+7.8+8.2+8.4
ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH+M=CH2CO+H+M 3.000e+13 0.000 8.000
255. C2H4 + HCO ⇔ C2H5 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.3+6.2+6.7
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -20.64
S298 (cal/mol*K) = 0.27
G298 (kcal/mol) = -20.72
! Library reaction: Unclassified C2H4+HCO=C2H5+CO 1.000000e+07 2.000 8.000
256. C2H4 + CH ⇔ H + aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -57.58
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -54.43
! Library reaction: Unclassified C2H4+CH=H+aC3H4 3.000000e+13 0.000 0.000
257. C2H4 + CH ⇔ H + pC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -58.89
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -56.09
! Library reaction: Unclassified C2H4+CH=H+pC3H4 3.000000e+13 0.000 0.000
258. C2H4 + CH2 ⇔ H + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.0+6.4+6.6
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+CH2=H+aC3H5 2.000000e+13 0.000 6.000
259. C2H4 + CH2* ⇔ CH4 + H2CC Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -33.99
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -33.91
! Library reaction: Unclassified C2H4+CH2*=CH4+H2CC 5.000000e+13 0.000 0.000
260. C2H4 + CH2* ⇔ H + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+CH2*=H+aC3H5 5.000000e+13 0.000 0.000
263. C2H + C2H4 ⇔ C4H4 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C2H4=C4H4+H 1.200000e+13 0.000 0.000
265. C2H3 + C2H4 ⇔ C4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+4.4+3.9+3.4
Arrhenius(A=(7.93e+38,'cm^3/(mol*s)'), n=-8.47, Ea=(14220,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C2H4=C4H7 7.930000e+38 -8.470 14.220
266. C2H4 + HO2 ⇔ CH2OCH2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.7+4.0+4.6
Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+HO2=CH2OCH2+OH 2.820000e+12 0.000 17.100
274. C2H5 + HO2 ⇔ CH2O + CH3 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.23
S298 (cal/mol*K) = 28.74
G298 (kcal/mol) = -21.79
! Library reaction: Unclassified C2H5+HO2=CH2O+CH3+OH 2.400000e+13 0.000 0.000
276. C2H5 + CH3 ⇔ C3H8 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.3+7.1+6.4+5.4
log10(k(10 bar)/[mole,m,s]) +7.3+7.2+6.8+6.1
Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5+CH3(+M)=C3H8(+M) 4.900e+14 -0.500 0.000 LOW/ 6.800e+61 -13.420 6.000 / TROE/ 1.000e+00 1e+03 1.43e+03 5.33e+03 /
277. C2H3 + C2H5 ⇔ C4H81 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+7.0+6.2+5.0
log10(k(10 bar)/[mole,m,s]) +7.2+7.1+6.8+5.9
Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2277.9,'K'), T1=(60000,'K'), T2=(5723.2,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C2H5(+M)=C4H81(+M) 1.500e+13 0.000 0.000 LOW/ 1.550e+56 -11.790 8.985 / TROE/ 1.980e-01 2.28e+03 6e+04 5.72e+03 /
278. C2H3 + C2H5 ⇔ CH3 + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.6+7.1+7.2
Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19747,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C2H5=CH3+aC3H5 3.900000e+32 -5.220 19.747
286. C3H3 + O ⇔ C2H + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -32.87
S298 (cal/mol*K) = 3.44
G298 (kcal/mol) = -33.90
! Library reaction: Unclassified C3H3+O=C2H+CH2O 2.000000e+13 0.000 0.000
287. C3H3 + O2 ⇔ CH2CO + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+3.9+4.1+4.2
Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.51
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = -84.82
! Library reaction: Unclassified C3H3+O2=CH2CO+HCO 3.000000e+10 0.000 2.868
288. C3H3 + HO2 ⇔ C2H3 + CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -31.50
S298 (cal/mol*K) = 30.95
G298 (kcal/mol) = -40.72
! Library reaction: Unclassified C3H3+HO2=C2H3+CO+OH 8.000000e+11 0.000 0.000
293. C3H3 + HCCO ⇔ C4H4 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+HCCO=C4H4+CO 2.500000e+13 0.000 0.000
294. C3H3 + CH ⇔ H + iC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+CH=H+iC4H3 5.000000e+13 0.000 0.000
295. C3H3 + CH2 ⇔ C4H4 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+CH2=C4H4+H 5.000000e+13 0.000 0.000
297. C2H2 + C3H3 ⇔ C5H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+3.2+4.0+4.0
Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42025,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+C3H3=C5H5 6.870000e+55 -12.500 42.025
298. C3H3 + C3H3 → C6H5 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+C3H3=>C6H5+H 5.000000e+12 0.000 0.000
299. C3H3 + C3H3 → C6H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+C3H3=>C6H6 2.000000e+12 0.000 0.000
300. C3H3 + C4H4 ⇔ C6H5CH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+4.7+4.6+4.5
Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+C4H4=C6H5CH2 6.530000e+05 1.280 -4.611
301. C3H3 + C4H6 ⇔ C6H5CH3 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+4.7+4.6+4.5
Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+C4H6=C6H5CH3+H 6.530000e+05 1.280 -4.611
303. H + aC3H4 ⇔ CH3CHCH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+1.9+2.0+1.8
Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+aC3H4=CH3CHCH 5.400000e+29 -6.090 16.300
305. H + aC3H4 ⇔ aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.7+6.3+5.5
Arrhenius(A=(1.52e+59,'cm^3/(mol*s)'), n=-13.54, Ea=(26949,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+aC3H4=aC3H5 1.520000e+59 -13.540 26.949
306. O + aC3H4 ⇔ C2H4 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.5+6.9+7.1
Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.05
S298 (cal/mol*K) = 2.99
G298 (kcal/mol) = -119.94
! Library reaction: Unclassified O+aC3H4=C2H4+CO 2.000000e+07 1.800 1.000
309. CH3 + aC3H4 ⇔ iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.7+4.2+4.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+aC3H4=iC4H7 2.000000e+11 0.000 7.500
311. pC3H4 ⇔ cC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-0.8+2.5+3.8
Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified pC3H4=cC3H4 1.200000e+44 -9.920 69.250
312. pC3H4 ⇔ aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.7-1.0+3.2+4.8
Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 1.66
! Library reaction: Unclassified pC3H4=aC3H4 5.150000e+60 -13.930 91.117
313. H + pC3H4 ⇔ H + aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.9+7.4+7.7
Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 1.66
! Library reaction: Unclassified H+pC3H4=H+aC3H4 6.270000e+17 -0.910 10.079
316. H + pC3H4 ⇔ aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.7+4.4+3.8
Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+pC3H4=aC3H5 4.910000e+60 -14.370 31.644
319. O + pC3H4 ⇔ CH3 + HCCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.4+6.5+6.6
Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+pC3H4=CH3+HCCO 7.300000e+12 0.000 2.250
320. O + pC3H4 ⇔ C2H4 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.7+6.8
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -117.74
S298 (cal/mol*K) = 1.82
G298 (kcal/mol) = -118.29
! Library reaction: Unclassified O+pC3H4=C2H4+CO 1.000000e+13 0.000 2.250
324. cC3H4 ⇔ aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+3.3+5.3+6.0
Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified cC3H4=aC3H4 4.890000e+41 -9.170 49.594
325. H + aC3H5 ⇔ C3H6 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.3+8.3+8.1+7.5
log10(k(10 bar)/[mole,m,s]) +8.3+8.3+8.2+7.9
Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+aC3H5(+M)=C3H6(+M) 2.000e+14 0.000 0.000 LOW/ 1.330e+60 -12.000 5.968 / TROE/ 2.000e-02 1.1e+03 1.1e+03 6.86e+03 /
326. H + aC3H5 ⇔ H2 + aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+aC3H5=H2+aC3H4 1.800000e+13 0.000 0.000
327. O + aC3H5 ⇔ C2H3CHO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+aC3H5=C2H3CHO+H 6.000000e+13 0.000 0.000
328. OH + aC3H5 ⇔ C2H3CHO + H + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+4.6+5.8+6.3
Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+aC3H5=C2H3CHO+H+H 4.200000e+32 -5.160 30.126
329. OH + aC3H5 ⇔ H2O + aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+aC3H5=H2O+aC3H4 6.000000e+12 0.000 0.000
330. O2 + aC3H5 ⇔ HO2 + aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+0.6+2.0+2.6
Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22428,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+aC3H5=HO2+aC3H4 4.990000e+15 -1.400 22.428
331. O2 + aC3H5 ⇔ CH2O + CH3CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+1.6+2.9+3.5
Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+aC3H5=CH2O+CH3CO 1.190000e+15 -1.010 20.128
332. O2 + aC3H5 ⇔ C2H3CHO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.0+2.6+3.4
Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+aC3H5=C2H3CHO+OH 1.820000e+13 -0.410 22.859
333. HO2 + aC3H5 ⇔ C3H6 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.66e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+aC3H5=C3H6+O2 2.660000e+12 0.000 0.000
334. HO2 + aC3H5 ⇔ C2H3 + CH2O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+aC3H5=C2H3+CH2O+OH 6.600000e+12 0.000 0.000
335. HCO + aC3H5 ⇔ C3H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+aC3H5=C3H6+CO 6.000000e+13 0.000 0.000
336. CH3 + aC3H5 ⇔ C4H81 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.3+7.1+6.7+6.0
log10(k(10 bar)/[mole,m,s]) +7.3+7.1+6.9+6.5
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118.4,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+aC3H5(+M)=C4H81(+M) 1.000e+14 -0.320 -0.262 LOW/ 3.910e+60 -12.810 6.250 / TROE/ 1.040e-01 1.61e+03 6e+04 6.12e+03 /
337. CH3 + aC3H5 ⇔ CH4 + aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.5+5.5+5.4
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+aC3H5=CH4+aC3H4 3.000000e+12 -0.320 -0.131
338. aC3H5 ⇔ CH3CCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.3-2.0+1.1+2.1
Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75868,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified aC3H5=CH3CCH2 7.060000e+56 -14.080 75.868
339. aC3H5 ⇔ CH3CHCH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5-3.4-0.3+0.7
Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified aC3H5=CH3CHCH 5.000000e+51 -13.020 73.300
340. C2H2 + aC3H5 ⇔ lC5H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.4+3.2+2.9
Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12824,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+aC3H5=lC5H7 8.380000e+30 -6.242 12.824
343. CH3CCH2 + O ⇔ CH2CO + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CCH2+O=CH2CO+CH3 6.000000e+13 0.000 0.000
344. CH3CCH2 + OH ⇔ CH2CO + CH3 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CCH2+OH=CH2CO+CH3+H 5.000000e+12 0.000 0.000
345. CH3CCH2 + O2 ⇔ CH2O + CH3CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CCH2+O2=CH2O+CH3CO 1.000000e+11 0.000 0.000
346. CH3CCH2 + HO2 ⇔ CH2CO + CH3 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CCH2+HO2=CH2CO+CH3+OH 2.000000e+13 0.000 0.000
347. CH3CCH2 + HCO ⇔ C3H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CCH2+HCO=C3H6+CO 9.000000e+13 0.000 0.000
349. CH3 + CH3CCH2 ⇔ iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3CCH2=iC4H8 2.000000e+13 0.000 0.000
351. CH3CHCH + O ⇔ C2H4 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCH+O=C2H4+HCO 6.000000e+13 0.000 0.000
352. CH3CHCH + OH ⇔ C2H4 + H + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCH+OH=C2H4+H+HCO 5.000000e+12 0.000 0.000
353. CH3CHCH + O2 ⇔ CH3CHO + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCH+O2=CH3CHO+HCO 1.000000e+11 0.000 0.000
354. CH3CHCH + HO2 ⇔ C2H4 + HCO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCH+HO2=C2H4+HCO+OH 2.000000e+13 0.000 0.000
355. CH3CHCH + HCO ⇔ C3H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCH+HCO=C3H6+CO 9.000000e+13 0.000 0.000
357. C3H6 + H ⇔ nC3H7 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.6+5.8+5.2+4.5
log10(k(10 bar)/[mole,m,s]) +5.7+6.2+5.8+5.3
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+H(+M)=nC3H7(+M) 1.330e+13 0.000 3.261 LOW/ 6.260e+38 -6.660 7.000 / TROE/ 1.000e+00 1e+03 1.31e+03 4.81e+04 /
358. C3H6 + H ⇔ iC3H7 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.4+6.5+5.9+5.2
log10(k(10 bar)/[mole,m,s]) +6.4+6.7+6.4+5.9
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+H(+M)=iC3H7(+M) 1.330e+13 0.000 1.560 LOW/ 8.700e+42 -7.500 4.722 / TROE/ 1.000e+00 1e+03 645 6.84e+03 /
359. C3H6 + H ⇔ C2H4 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.3+6.7+6.8
Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+H=C2H4+CH3 8.000000e+21 -2.390 11.180
360. C3H6 + H ⇔ H2 + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.2+6.8+7.2
Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+H=H2+aC3H5 1.730000e+05 2.500 2.490
361. C3H6 + H ⇔ CH3CCH2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+5.0+6.1+6.8
Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.5, Ea=(9790,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+H=CH3CCH2+H2 4.000000e+05 2.500 9.790
362. C3H6 + H ⇔ CH3CHCH + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+6.1+6.8
Arrhenius(A=(804000,'cm^3/(mol*s)'), n=2.5, Ea=(12283,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+H=CH3CHCH+H2 8.040000e+05 2.500 12.283
363. C3H6 + O ⇔ CH2CO + CH3 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.1+7.3
Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+O=CH2CO+CH3+H 8.000000e+07 1.650 0.327
364. C3H6 + O ⇔ C2H3CHO + H + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.8+7.0
Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+O=C2H3CHO+H+H 4.000000e+07 1.650 0.327
365. C3H6 + O ⇔ C2H5 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+6.9+7.1
Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+O=C2H5+HCO 3.500000e+07 1.650 -0.972
366. C3H6 + O ⇔ OH + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.6+6.9
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+O=OH+aC3H5 1.800000e+11 0.700 5.880
367. C3H6 + O ⇔ CH3CCH2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7630,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+O=CH3CCH2+OH 6.000000e+10 0.700 7.630
368. C3H6 + O ⇔ CH3CHCH + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.2+6.0+6.4
Arrhenius(A=(1.21e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8960,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+O=CH3CHCH+OH 1.210000e+11 0.700 8.960
369. C3H6 + OH ⇔ H2O + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.1
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+OH=H2O+aC3H5 3.100000e+06 2.000 -0.298
370. C3H6 + OH ⇔ CH3CCH2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.1e+06,'cm^3/(mol*s)'), n=2, Ea=(1450,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+OH=CH3CCH2+H2O 1.100000e+06 2.000 1.450
371. C3H6 + OH ⇔ CH3CHCH + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.7+6.3+6.6
Arrhenius(A=(2.14e+06,'cm^3/(mol*s)'), n=2, Ea=(2778,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+OH=CH3CHCH+H2O 2.140000e+06 2.000 2.778
372. C3H6 + HO2 ⇔ H2O2 + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.7+4.2+5.0
Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+HO2=H2O2+aC3H5 9.600000e+03 2.600 13.910
373. C3H6 + CH3 ⇔ CH4 + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.6+4.6+5.3
Arrhenius(A=(2.2,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+CH3=CH4+aC3H5 2.200000e+00 3.500 5.675
374. C3H6 + CH3 ⇔ CH3CCH2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+1.9+3.3+4.2
Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11660,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+CH3=CH3CCH2+CH4 8.400000e-01 3.500 11.660
375. C3H6 + CH3 ⇔ CH3CHCH + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.8+3.4+4.3
Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.5, Ea=(12848,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+CH3=CH3CHCH+CH4 1.350000e+00 3.500 12.848
376. C2H3 + C3H6 ⇔ C4H6 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.8+5.1+5.3
Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C3H6=C4H6+CH3 7.230000e+11 0.000 5.000
377. C3H6 + HO2 ⇔ CH3CHOCH2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.9+4.0+4.5
Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+HO2=CH3CHOCH2+OH 1.090000e+12 0.000 14.200
378. C2H3CHO + H ⇔ C2H4 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.1+5.6+5.9
Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5820,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3CHO+H=C2H4+HCO 1.080000e+11 0.454 5.820
379. C2H3CHO + O ⇔ C2H3 + CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.7+7.0+7.1
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3CHO+O=C2H3+CO+OH 3.000000e+13 0.000 3.540
380. C2H3CHO + O ⇔ CH2CO + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+7.0+7.2
Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3CHO+O=CH2CO+CH2O 1.900000e+07 1.800 0.220
381. C2H3CHO + OH ⇔ C2H3 + CO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.5
Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3CHO+OH=C2H3+CO+H2O 3.430000e+09 1.180 -0.447
382. C2H3CHO + CH3 ⇔ CH2CHCO + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.9+5.7+6.1
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3CHO+CH3=CH2CHCO+CH4 2.000000e+13 0.000 11.000
383. C2H3 + C2H3CHO ⇔ C4H6 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.9+5.6+5.8
Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14720,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C2H3CHO=C4H6+HCO 2.800000e+21 -2.440 14.720
384. CH2CHCO ⇔ C2H3 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+8.1+10.1+11.0
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 27.92
S298 (cal/mol*K) = 38.72
G298 (kcal/mol) = 16.38
! Library reaction: Unclassified CH2CHCO=C2H3+CO 1.000000e+14 0.000 27.000
385. CH2CHCO + H ⇔ C2H3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHCO+H=C2H3CHO 1.000000e+14 0.000 0.000
386. CH3CHOCH2 ⇔ CH3CH2CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3+1.5+5.7+7.9
Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOCH2=CH3CH2CHO 1.840000e+14 0.000 58.500
387. CH3CHOCH2 ⇔ C2H5 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2+0.6+4.9+7.0
Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOCH2=C2H5+HCO 2.450000e+13 0.000 58.500
388. CH3CHOCH2 ⇔ CH2CHO + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+0.5+4.8+7.0
Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOCH2=CH2CHO+CH3 2.450000e+13 0.000 58.800
389. CH3CHOCH2 ⇔ CH3COCH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2+0.9+5.3+7.5
Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOCH2=CH3COCH3 1.010000e+14 0.000 59.900
390. CH3CHOCH2 ⇔ CH3 + CH3CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.5+0.6+4.9+7.1
Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOCH2=CH3+CH3CO 4.540000e+13 0.000 59.900
391. H + iC3H7 ⇔ C3H8 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.2+6.4+5.4
log10(k(10 bar)/[mole,m,s]) +7.4+7.3+6.9+6.1
Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC3H7(+M)=C3H8(+M) 2.400e+13 0.000 0.000 LOW/ 1.700e+58 -12.080 11.264 / TROE/ 6.490e-01 1.21e+03 1.21e+03 1.34e+04 /
392. H + iC3H7 ⇔ C2H5 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.8+7.3+7.4
Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC3H7=C2H5+CH3 1.400000e+28 -3.940 15.916
393. H + iC3H7 ⇔ C3H6 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC3H7=C3H6+H2 3.200000e+12 0.000 0.000
394. O + iC3H7 ⇔ CH3 + CH3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC3H7=CH3+CH3CHO 9.600000e+13 0.000 0.000
395. OH + iC3H7 ⇔ C3H6 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC3H7=C3H6+H2O 2.400000e+13 0.000 0.000
396. O2 + iC3H7 ⇔ C3H6 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC3H7=C3H6+HO2 1.300000e+11 0.000 0.000
397. HO2 + iC3H7 ⇔ CH3 + CH3CHO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC3H7=CH3+CH3CHO+OH 2.400000e+13 0.000 0.000
398. HCO + iC3H7 ⇔ C3H8 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+iC3H7=C3H8+CO 1.200000e+14 0.000 0.000
399. CH3 + iC3H7 ⇔ C3H6 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.3+6.2+6.1
Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+iC3H7=C3H6+CH4 2.200000e+14 -0.680 0.000
400. H + nC3H7 ⇔ C3H8 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.5+7.2+6.4+5.5
log10(k(10 bar)/[mole,m,s]) +7.6+7.5+6.9+6.2
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC3H7(+M)=C3H8(+M) 3.600e+13 0.000 0.000 LOW/ 3.010e+48 -9.320 5.834 / TROE/ 4.980e-01 1.31e+03 1.31e+03 5e+04 /
401. H + nC3H7 ⇔ C2H5 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+7.1+7.5+7.6
Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC3H7=C2H5+CH3 3.700000e+24 -2.920 12.505
402. H + nC3H7 ⇔ C3H6 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC3H7=C3H6+H2 1.800000e+12 0.000 0.000
403. O + nC3H7 ⇔ C2H5 + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+nC3H7=C2H5+CH2O 9.600000e+13 0.000 0.000
404. OH + nC3H7 ⇔ C3H6 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+nC3H7=C3H6+H2O 2.400000e+13 0.000 0.000
405. O2 + nC3H7 ⇔ C3H6 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+nC3H7=C3H6+HO2 9.000000e+10 0.000 0.000
406. HO2 + nC3H7 ⇔ C2H5 + CH2O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+nC3H7=C2H5+CH2O+OH 2.400000e+13 0.000 0.000
407. HCO + nC3H7 ⇔ C3H8 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+nC3H7=C3H8+CO 6.000000e+13 0.000 0.000
408. CH3 + nC3H7 ⇔ C3H6 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+nC3H7=C3H6+CH4 1.100000e+13 0.000 0.000
409. C3H8 + H ⇔ H2 + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.3+7.2+7.8
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+H=H2+nC3H7 1.300000e+06 2.540 6.756
410. C3H8 + H ⇔ H2 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.3+7.1+7.5
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+H=H2+iC3H7 1.300000e+06 2.400 4.471
411. C3H8 + O ⇔ OH + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.5+7.2+7.7
Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+O=OH+nC3H7 1.900000e+05 2.680 3.716
412. C3H8 + O ⇔ OH + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.71, Ea=(2106,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+O=OH+iC3H7 4.760000e+04 2.710 2.106
413. C3H8 + OH ⇔ H2O + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.0+5.5+5.9
Arrhenius(A=(1400,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+OH=H2O+nC3H7 1.400000e+03 2.660 0.527
414. C3H8 + OH ⇔ H2O + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.5+6.0+6.3
Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2.39, Ea=(393,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+OH=H2O+iC3H7 2.700000e+04 2.390 0.393
415. C3H8 + O2 ⇔ HO2 + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-3.5+0.2+2.0
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+O2=HO2+nC3H7 4.000000e+13 0.000 50.930
416. C3H8 + O2 ⇔ HO2 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2-2.8+0.7+2.4
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+O2=HO2+iC3H7 4.000000e+13 0.000 47.590
417. C3H8 + HO2 ⇔ H2O2 + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.7+4.4+5.3
Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+HO2=H2O2+nC3H7 4.760000e+04 2.550 16.490
418. C3H8 + HO2 ⇔ H2O2 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.7+4.2+5.0
Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+HO2=H2O2+iC3H7 9.640000e+03 2.600 13.910
419. C3H8 + CH3 ⇔ CH4 + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.5+5.2
Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+CH3=CH4+nC3H7 9.030000e-01 3.650 7.153
420. C3H8 + CH3 ⇔ CH4 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.4+4.4+5.0
Arrhenius(A=(1.51,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+CH3=CH4+iC3H7 1.510000e+00 3.460 5.480
421. C4H2 + H ⇔ nC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.5+6.1+5.6
Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H2+H=nC4H3 1.100000e+42 -8.720 15.300
422. C4H2 + H ⇔ iC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.9+6.8+6.6
Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H2+H=iC4H3 1.100000e+30 -4.920 10.800
423. C4H2 + OH ⇔ H + H2C4O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H2+OH=H+H2C4O 6.600000e+12 0.000 -0.410
424. C2H + C4H2 ⇔ C6H2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C4H2=C6H2+H 9.600000e+13 0.000 0.000
425. C2H + C4H2 ⇔ C6H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.1+6.2+5.5
Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C4H2=C6H3 4.500000e+37 -7.680 7.100
426. H + H2C4O ⇔ C2H2 + HCCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+7.0+7.3+7.4
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+H2C4O=C2H2+HCCO 5.000000e+13 0.000 3.000
427. H2C4O + OH ⇔ CH2CO + HCCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+7.1+7.4
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H2C4O+OH=CH2CO+HCCO 1.000000e+07 2.000 2.000
428. nC4H3 ⇔ iC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+3.6+5.7+6.5
Arrhenius(A=(4.1e+43,'s^-1'), n=-9.49, Ea=(53000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified nC4H3=iC4H3 4.100000e+43 -9.490 53.000
429. H + nC4H3 ⇔ H + iC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+7.0+7.5+7.7
Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC4H3=H+iC4H3 2.500000e+20 -1.670 10.800
430. H + nC4H3 ⇔ C2H2 + H2CC Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+7.6+7.7+7.7
Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC4H3=C2H2+H2CC 6.300000e+25 -3.340 10.014
431. H + nC4H3 ⇔ C4H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.7+6.8+6.0
Arrhenius(A=(2e+47,'cm^3/(mol*s)'), n=-10.26, Ea=(13070,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC4H3=C4H4 2.000000e+47 -10.260 13.070
432. H + nC4H3 ⇔ C4H2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC4H3=C4H2+H2 3.000000e+13 0.000 0.000
433. OH + nC4H3 ⇔ C4H2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+nC4H3=C4H2+H2O 2.000000e+12 0.000 0.000
434. C2H2 + nC4H3 ⇔ H + l-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.4+5.1+5.4
Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+nC4H3=H+l-C6H4 2.500000e+14 -0.560 10.600
435. C2H2 + nC4H3 ⇔ C6H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.8+4.0+2.9
Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+nC4H3=C6H5 9.600000e+70 -17.770 31.300
436. C2H2 + nC4H3 ⇔ H + o-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+4.2+4.7+4.5
Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+nC4H3=H+o-C6H4 6.900000e+46 -10.010 30.100
437. H + iC4H3 ⇔ C2H2 + H2CC Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+7.4+7.8+7.9
Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H3=C2H2+H2CC 2.800000e+23 -2.550 10.780
438. H + iC4H3 ⇔ C4H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.1+6.5
Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H3=C4H4 3.400000e+43 -9.010 12.120
439. H + iC4H3 ⇔ C4H2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H3=C4H2+H2 6.000000e+13 0.000 0.000
440. OH + iC4H3 ⇔ C4H2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC4H3=C4H2+H2O 4.000000e+12 0.000 0.000
441. O2 + iC4H3 ⇔ CH2CO + HCCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+5.5+5.2+5.0
Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC4H3=CH2CO+HCCO 7.860000e+16 -1.800 0.000
443. C4H4 + H ⇔ iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+5.3+4.4
Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H4+H=iC4H5 4.900000e+51 -11.920 17.700
444. C4H4 + H ⇔ H2 + nC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+6.1+6.8
Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H4+H=H2+nC4H3 6.650000e+05 2.530 12.240
445. C4H4 + H ⇔ H2 + iC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+5.1+6.2+6.9
Arrhenius(A=(333000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H4+H=H2+iC4H3 3.330000e+05 2.530 9.240
446. C4H4 + OH ⇔ H2O + nC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.7+7.3+7.7
Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H4+OH=H2O+nC4H3 3.100000e+07 2.000 3.430
447. C4H4 + OH ⇔ H2O + iC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+7.1+7.5+7.7
Arrhenius(A=(1.55e+07,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H4+OH=H2O+iC4H3 1.550000e+07 2.000 0.430
448. C4H4 + O ⇔ C3H3 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.5+7.7
Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H4+O=C3H3+HCO 6.000000e+08 1.450 -0.860
449. C2H + C4H4 ⇔ H + l-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C4H4=H+l-C6H4 1.200000e+13 0.000 0.000
450. nC4H5 ⇔ iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+3.6+4.9+5.0
Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified nC4H5=iC4H5 1.500000e+67 -16.890 59.100
451. H + nC4H5 ⇔ H + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+6.6+7.3+7.5
Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC4H5=H+iC4H5 3.100000e+26 -3.350 17.423
455. HO2 + nC4H5 ⇔ C2H3 + CH2CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+nC4H5=C2H3+CH2CO+OH 6.600000e+12 0.000 0.000
458. O2 + nC4H5 ⇔ CH2CHCHCHO + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.4+6.4
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+nC4H5=CH2CHCHCHO+O 3.000000e+11 0.290 0.011
459. O2 + nC4H5 ⇔ C2H3CHO + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+nC4H5=C2H3CHO+HCO 9.200000e+16 -1.390 1.010
460. C2H2 + nC4H5 ⇔ C6H6 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.0+5.2+5.2
Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+nC4H5=C6H6+H 1.600000e+16 -1.330 5.400
461. C2H3 + nC4H5 ⇔ C6H6 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.3+4.2+5.0
Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+nC4H5=C6H6+H2 1.840000e-13 7.070 -3.611
462. H + iC4H5 ⇔ C4H4 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H5=C4H4+H2 3.000000e+13 0.000 0.000
463. H + iC4H5 ⇔ C3H3 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.0+7.1
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H5=C3H3+CH3 2.000000e+13 0.000 2.000
464. OH + iC4H5 ⇔ C4H4 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC4H5=C4H4+H2O 4.000000e+12 0.000 0.000
465. HCO + iC4H5 ⇔ C4H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+iC4H5=C4H6+CO 5.000000e+12 0.000 0.000
466. HO2 + iC4H5 ⇔ C4H6 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H5=C4H6+O2 6.000000e+11 0.000 0.000
467. HO2 + iC4H5 ⇔ C2H3 + CH2CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H5=C2H3+CH2CO+OH 6.600000e+12 0.000 0.000
468. H2O2 + iC4H5 ⇔ C4H6 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.2+4.2+4.1
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H2O2+iC4H5=C4H6+HO2 1.210000e+10 0.000 -0.596
469. O2 + iC4H5 ⇔ CH2CHO + CH2CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+3.8+4.0+4.1
Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC4H5=CH2CHO+CH2CO 2.160000e+10 0.000 2.500
470. C4H5-2 ⇔ iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+3.6+4.9+5.0
Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H5-2=iC4H5 1.500000e+67 -16.890 59.100
471. H + iC4H5 ⇔ C4H5-2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+6.6+7.3+7.5
Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H5=C4H5-2+H 3.100000e+26 -3.350 17.423
472. C4H5-2 + HO2 ⇔ C2H2 + CH3CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H5-2+HO2=C2H2+CH3CO+OH 8.000000e+11 0.000 0.000
473. C4H5-2 + O2 ⇔ CH2CO + CH3CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+3.8+4.0+4.1
Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H5-2+O2=CH2CO+CH3CO 2.160000e+10 0.000 2.500
474. C2H2 + C4H5-2 ⇔ C6H6 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+3.2+5.1+6.0
Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+C4H5-2=C6H6+H 5.000000e+14 0.000 25.000
475. C2H4 + C4H5-2 ⇔ C5H6 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+3.2+5.1+6.0
Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+C4H5-2=C5H6+CH3 5.000000e+14 0.000 25.000
476. C4H6 ⇔ H + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.3-6.6+0.5+3.8
Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112353,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6=H+iC4H5 5.700000e+36 -6.270 112.353
478. C4H6 ⇔ C4H4 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.0-5.3+1.6+5.0
Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6=C4H4+H2 2.500000e+15 0.000 94.700
480. C4H6 + H ⇔ H2 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+5.4+6.5+7.2
Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+H=H2+iC4H5 6.650000e+05 2.530 9.240
481. C4H6 + H ⇔ C2H3 + C2H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+6.4+7.2+7.5
Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+H=C2H3+C2H4 1.460000e+30 -4.340 21.647
482. C4H6 + H ⇔ CH3 + pC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.8+5.3+5.5
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+H=CH3+pC3H4 2.000000e+12 0.000 7.000
483. C4H6 + H ⇔ CH3 + aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.8+5.3+5.5
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+H=CH3+aC3H4 2.000000e+12 0.000 7.000
485. C4H6 + O ⇔ OH + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.8+6.4+6.7
Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+O=OH+iC4H5 7.500000e+06 1.900 3.740
486. C4H6 + O ⇔ CH3CHCHCO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.9+7.1
Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+O=CH3CHCHCO+H 1.500000e+08 1.450 -0.860
487. C4H6 + O ⇔ CH2CHCHCHO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.4+7.5
Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+O=CH2CHCHCHO+H 4.500000e+08 1.450 -0.860
489. C4H6 + OH ⇔ H2O + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.4+6.8+7.0
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+OH=H2O+iC4H5 3.100000e+06 2.000 0.430
490. C4H6 + HO2 ⇔ C4H6O25 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+3.0+4.0+4.5
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+HO2=C4H6O25+OH 1.200000e+12 0.000 14.000
491. C4H6 + HO2 ⇔ C2H3CHOCH2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.6+4.6+5.2
Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+HO2=C2H3CHOCH2+OH 4.800000e+12 0.000 14.000
493. C4H6 + CH3 ⇔ CH4 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+3.7+5.1+5.8
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+CH3=CH4+iC4H5 1.000000e+14 0.000 19.800
494. C2H3 + C4H6 ⇔ C2H4 + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+2.7+4.4+5.2
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C4H6=C2H4+nC4H5 5.000000e+13 0.000 22.800
495. C2H3 + C4H6 ⇔ C2H4 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+3.1+4.5+5.2
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C4H6=C2H4+iC4H5 2.500000e+13 0.000 19.800
497. C3H3 + C4H6 ⇔ aC3H4 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+2.4+3.9+4.6
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+C4H6=aC3H4+iC4H5 5.000000e+12 0.000 19.500
498. C4H6 + aC3H5 ⇔ C3H6 + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+2.1+3.7+4.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+aC3H5=C3H6+nC4H5 1.000000e+13 0.000 22.500
499. C4H6 + aC3H5 ⇔ C3H6 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+2.4+3.9+4.6
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+aC3H5=C3H6+iC4H5 5.000000e+12 0.000 19.500
500. C2H3 + C4H6 ⇔ C6H6 + H + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.0+5.3+5.4
Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C4H6=C6H6+H+H2 5.620000e+11 0.000 3.240
501. C4H612 ⇔ H + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-4.6+2.1+5.5
Arrhenius(A=(4.2e+15,'s^-1'), n=0, Ea=(92600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612=H+iC4H5 4.200000e+15 0.000 92.600
502. C4H612 + H ⇔ C4H6 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+H=C4H6+H 2.000000e+13 0.000 4.000
503. C4H612 + H ⇔ H2 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.2+6.8+7.2
Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+H=H2+iC4H5 1.700000e+05 2.500 2.490
504. C4H612 + H ⇔ CH3 + aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.0+7.1
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+H=CH3+aC3H4 2.000000e+13 0.000 2.000
505. C4H612 + H ⇔ CH3 + pC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.0+7.1
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+H=CH3+pC3H4 2.000000e+13 0.000 2.000
506. C4H612 + CH3 ⇔ CH4 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.8+5.1+5.8
Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+CH3=CH4+iC4H5 7.000000e+13 0.000 18.500
507. C4H612 + O ⇔ C2H4 + CH2CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+7.0+7.3+7.5
Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+O=C2H4+CH2CO 1.200000e+08 1.650 0.327
508. C4H612 + O ⇔ OH + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.6+6.9
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+O=OH+iC4H5 1.800000e+11 0.700 5.880
509. C4H612 + OH ⇔ H2O + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.1
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+OH=H2O+iC4H5 3.100000e+06 2.000 -0.298
510. C4H612 ⇔ C4H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9-0.7+4.0+6.4
Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612=C4H6 3.000000e+13 0.000 65.000
511. C4H6-2 ⇔ C4H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9-0.7+4.0+6.4
Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2=C4H6 3.000000e+13 0.000 65.000
512. C4H6-2 ⇔ C4H612 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8-1.2+3.7+6.2
Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2=C4H612 3.000000e+13 0.000 67.000
513. C4H6-2 + H ⇔ C4H612 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2+H=C4H612+H 2.000000e+13 0.000 4.000
514. C4H6-2 + H ⇔ C4H5-2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.5+7.1+7.5
Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2+H=C4H5-2+H2 3.400000e+05 2.500 2.490
515. C4H6-2 + H ⇔ CH3 + pC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.7+7.2+7.6
Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2+H=CH3+pC3H4 2.600000e+05 2.500 1.000
516. C4H6-2 ⇔ C4H5-2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-3.4+3.0+6.2
Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(87300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2=C4H5-2+H 5.000000e+15 0.000 87.300
517. C4H6-2 + CH3 ⇔ C4H5-2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+4.1+5.5+6.1
Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2+CH3=C4H5-2+CH4 1.400000e+14 0.000 18.500
518. C2H3CHOCH2 ⇔ C4H6O23 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+3.2+6.9+8.8
Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3CHOCH2=C4H6O23 2.000000e+14 0.000 50.600
519. C4H6O23 ⇔ CH3CHCHCHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.3+2.5+6.1+7.9
Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6O23=CH3CHCHCHO 1.950000e+13 0.000 49.400
520. C4H6O23 ⇔ C2H4 + CH2CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.5+0.6+5.7+8.2
Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 17.99
S298 (cal/mol*K) = 42.29
G298 (kcal/mol) = 5.39
! Library reaction: Unclassified C4H6O23=C2H4+CH2CO 5.750000e+15 0.000 69.300
521. C4H6O23 ⇔ C2H2 + CH2OCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.1-0.6+5.0+7.7
Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6O23=C2H2+CH2OCH2 1.000000e+16 0.000 75.800
522. C4H6O25 ⇔ C4H4O + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+2.1+5.7+7.4
Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 17.71
S298 (cal/mol*K) = 27.17
G298 (kcal/mol) = 9.61
! Library reaction: Unclassified C4H6O25=C4H4O+H2 5.300000e+12 0.000 48.500
523. C4H4O ⇔ CO + pC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.6-1.7+4.0+6.8
Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 26.19
S298 (cal/mol*K) = 42.71
G298 (kcal/mol) = 13.46
! Library reaction: Unclassified C4H4O=CO+pC3H4 1.780000e+15 0.000 77.500
524. C4H4O ⇔ C2H2 + CH2CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.2-2.2+3.4+6.2
Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 50.98
S298 (cal/mol*K) = 41.95
G298 (kcal/mol) = 38.48
! Library reaction: Unclassified C4H4O=C2H2+CH2CO 5.010000e+14 0.000 77.500
525. CH3CHCHCHO ⇔ C3H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.6-0.5+4.5+7.1
Arrhenius(A=(3.9e+14,'s^-1'), n=0, Ea=(69000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCHO=C3H6+CO 3.900000e+14 0.000 69.000
526. CH3CHCHCHO + H ⇔ CH2CHCHCHO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.2+6.8+7.2
Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCHO+H=CH2CHCHCHO+H2 1.700000e+05 2.500 2.490
527. CH3CHCHCHO + H ⇔ CH3CHCHCO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.0+6.6+7.0
Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCHO+H=CH3CHCHCO+H2 1.000000e+05 2.500 2.490
528. CH3CHCHCHO + H ⇔ C2H3CHO + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.0+6.4+6.5
Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCHO+H=C2H3CHO+CH3 4.000000e+21 -2.390 11.180
529. CH3CHCHCHO + H ⇔ C3H6 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.0+6.4+6.5
Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCHO+H=C3H6+HCO 4.000000e+21 -2.390 11.180
530. CH3 + CH3CHCHCHO ⇔ CH2CHCHCHO + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.6+4.6+5.3
Arrhenius(A=(2.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3CHCHCHO=CH2CHCHCHO+CH4 2.100000e+00 3.500 5.675
531. CH3 + CH3CHCHCHO ⇔ CH3CHCHCO + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.3+5.0
Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3CHCHCHO=CH3CHCHCO+CH4 1.100000e+00 3.500 5.675
532. C2H3 + CH3CHCHCHO ⇔ C2H4 + CH2CHCHCHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.8+4.8+5.4
Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3CHCHCHO=C2H4+CH2CHCHCHO 2.210000e+00 3.500 4.682
533. C2H3 + CH3CHCHCHO ⇔ C2H4 + CH3CHCHCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.5+4.5+5.1
Arrhenius(A=(1.11,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3CHCHCHO=C2H4+CH3CHCHCO 1.110000e+00 3.500 4.682
534. CH3CHCHCO ⇔ CH3CHCH + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+7.4+9.6+10.7
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCO=CH3CHCH+CO 1.000000e+14 0.000 30.000
535. CH3CHCHCO + H ⇔ CH3CHCHCHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCO+H=CH3CHCHCHO 1.000000e+14 0.000 0.000
536. CH2CHCHCHO ⇔ CO + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.5+10.4+11.3
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHCHCHO=CO+aC3H5 1.000000e+14 0.000 25.000
537. CH2CHCHCHO + H ⇔ CH3CHCHCHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHCHCHO+H=CH3CHCHCHO 1.000000e+14 0.000 0.000
538. C4H7 ⇔ C4H6 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+5.1+6.8+7.1
Arrhenius(A=(2.48e+53,'s^-1'), n=-12.3, Ea=(52000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7=C4H6+H 2.480000e+53 -12.300 52.000
539. C4H7 + H ⇔ C4H81 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.5+7.2+6.4+5.5
log10(k(10 bar)/[mole,m,s]) +7.6+7.5+6.9+6.2
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+H(+M)=C4H81(+M) 3.600e+13 0.000 0.000 LOW/ 3.010e+48 -9.320 5.834 / TROE/ 4.980e-01 1.31e+03 1.31e+03 5e+04 /
540. C4H7 + H ⇔ CH3 + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.9+7.3+7.5
Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+H=CH3+aC3H5 2.000000e+21 -2.000 11.000
541. C4H7 + H ⇔ C4H6 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+H=C4H6+H2 1.800000e+12 0.000 0.000
542. C4H7 + O2 ⇔ C4H6 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+O2=C4H6+HO2 1.000000e+11 0.000 0.000
543. C4H7 + HO2 ⇔ CH2O + OH + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+HO2=CH2O+OH+aC3H5 2.400000e+13 0.000 0.000
544. C4H7 + HCO ⇔ C4H81 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+HCO=C4H81+CO 6.000000e+13 0.000 0.000
545. C4H7 + CH3 ⇔ C4H6 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+CH3=C4H6+CH4 1.100000e+13 0.000 0.000
546. H + iC4H7 ⇔ iC4H8 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.3+8.3+8.1+7.5
log10(k(10 bar)/[mole,m,s]) +8.3+8.3+8.2+7.9
Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H7(+M)=iC4H8(+M) 2.000e+14 0.000 0.000 LOW/ 1.330e+60 -12.000 5.968 / TROE/ 2.000e-02 1.1e+03 1.1e+03 6.86e+03 /
547. H + iC4H7 ⇔ CH3 + CH3CCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.6+7.9+8.2
Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37890,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H7=CH3+CH3CCH2 2.600000e+45 -8.190 37.890
548. O + iC4H7 ⇔ CH2O + CH3CCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H7=CH2O+CH3CCH2 9.000000e+13 0.000 0.000
549. HO2 + iC4H7 ⇔ CH2O + CH3CCH2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H7=CH2O+CH3CCH2+OH 4.000000e+12 0.000 0.000
550. C4H81 + H ⇔ pC4H9 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.6+5.8+5.2+4.5
log10(k(10 bar)/[mole,m,s]) +5.7+6.2+5.8+5.3
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+H(+M)=pC4H9(+M) 1.330e+13 0.000 3.261 LOW/ 6.260e+38 -6.660 7.000 / TROE/ 1.000e+00 1e+03 1.31e+03 4.81e+04 /
551. C4H81 + H ⇔ sC4H9 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.4+6.5+5.9+5.2
log10(k(10 bar)/[mole,m,s]) +6.4+6.7+6.4+5.9
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+H(+M)=sC4H9(+M) 1.330e+13 0.000 1.560 LOW/ 8.700e+42 -7.500 4.722 / TROE/ 1.000e+00 1e+03 645 6.84e+03 /
552. C4H81 + H ⇔ C2H4 + C2H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.6+7.0+7.1
Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+H=C2H4+C2H5 1.600000e+22 -2.390 11.180
553. C4H81 + H ⇔ C3H6 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.9+7.3+7.4
Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+H=C3H6+CH3 3.200000e+22 -2.390 11.180
554. C4H81 + H ⇔ C4H7 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+6.0+6.9+7.5
Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+H=C4H7+H2 6.500000e+05 2.540 6.756
555. C4H81 + O ⇔ HCO + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.3
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-402,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+O=HCO+nC3H7 3.300000e+08 1.450 -0.402
556. C4H81 + O ⇔ C4H7 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4470,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+O=C4H7+OH 1.500000e+13 0.000 5.760 DUPLICATE ! Library reaction: Unclassified C4H81+O=C4H7+OH 2.600000e+13 0.000 4.470 DUPLICATE
558. C4H81 + OH ⇔ C4H7 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+4.7+5.2+5.6
Arrhenius(A=(700,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+OH=C4H7+H2O 7.000000e+02 2.660 0.527
559. C4H81 + O2 ⇔ C4H7 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0-3.8-0.1+1.7
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+O2=C4H7+HO2 2.000000e+13 0.000 50.930
560. C4H81 + HO2 ⇔ C4H7 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+2.9+3.9+4.4
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+HO2=C4H7+H2O2 1.000000e+12 0.000 14.340
561. C4H81 + CH3 ⇔ C4H7 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.0+4.2+4.9
Arrhenius(A=(0.45,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+CH3=C4H7+CH4 4.500000e-01 3.650 7.153
562. C4H82 + H ⇔ sC4H9 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.4+6.5+5.9+5.2
log10(k(10 bar)/[mole,m,s]) +6.4+6.7+6.4+5.9
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+H(+M)=sC4H9(+M) 1.330e+13 0.000 1.560 LOW/ 8.700e+42 -7.500 4.722 / TROE/ 1.000e+00 1e+03 645 6.84e+03 /
563. C4H82 + H ⇔ C4H7 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.5+7.1+7.5
Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+H=C4H7+H2 3.400000e+05 2.500 2.490
564. C4H82 + O ⇔ C2H4 + CH3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.3+7.6+7.8
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+O=C2H4+CH3CHO 2.400000e+08 1.650 0.327
565. C4H82 + OH ⇔ C4H7 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.9+7.2+7.4
Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+OH=C4H7+H2O 6.200000e+06 2.000 -0.298
566. C4H82 + O2 ⇔ C4H7 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.6-3.9-0.1+1.9
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+O2=C4H7+HO2 5.000000e+13 0.000 53.300
567. C4H82 + HO2 ⇔ C4H7 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+3.0+4.5+5.3
Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+HO2=C4H7+H2O2 1.900000e+04 2.600 13.910
568. C4H82 + CH3 ⇔ C4H7 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.9+4.9+5.6
Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+CH3=C4H7+CH4 4.400000e+00 3.500 5.675
569. H + iC4H8 ⇔ iC4H9 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.6+5.8+5.2+4.5
log10(k(10 bar)/[mole,m,s]) +5.7+6.2+5.8+5.3
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H8(+M)=iC4H9(+M) 1.330e+13 0.000 3.261 LOW/ 6.260e+38 -6.660 7.000 / TROE/ 1.000e+00 1e+03 1.31e+03 4.81e+04 /
570. H + iC4H8 ⇔ H2 + iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.2+7.2+7.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H8=H2+iC4H7 1.200000e+06 2.540 6.760
571. H + iC4H8 ⇔ C3H6 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.3+6.7+6.8
Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H8=C3H6+CH3 8.000000e+21 -2.390 11.180
572. O + iC4H8 ⇔ CH2CO + CH3 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+7.0+7.3+7.5
Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H8=CH2CO+CH3+CH3 1.200000e+08 1.650 0.327
573. O + iC4H8 ⇔ HCO + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+6.9+7.1
Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H8=HCO+iC3H7 3.500000e+07 1.650 -0.972
574. O + iC4H8 ⇔ OH + iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+6.9+7.3
Arrhenius(A=(290000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H8=OH+iC4H7 2.900000e+05 2.500 3.640
575. OH + iC4H8 ⇔ H2O + iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.1
Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC4H8=H2O+iC4H7 1.500000e+08 1.530 0.775
576. HO2 + iC4H8 ⇔ H2O2 + iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.6+4.1+5.0
Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H8=H2O2+iC4H7 2.000000e+04 2.550 15.500
577. O2 + iC4H8 ⇔ HO2 + iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8-3.7+0.0+1.9
Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC4H8=HO2+iC4H7 2.700000e+13 0.000 50.900
578. CH3 + iC4H8 ⇔ CH4 + iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.5+5.2
Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+iC4H8=CH4+iC4H7 9.100000e-01 3.650 7.150
579. C2H4 + C2H5 ⇔ pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.6+4.1+4.4
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+C2H5=pC4H9 1.500000e+11 0.000 7.300
580. H + pC4H9 ⇔ C4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.5+7.2+6.4+5.5
log10(k(10 bar)/[mole,m,s]) +7.6+7.5+6.9+6.2
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+pC4H9(+M)=C4H10(+M) 3.600e+13 0.000 0.000 LOW/ 3.010e+48 -9.320 5.834 / TROE/ 4.980e-01 1.31e+03 1.31e+03 5e+04 /
581. H + pC4H9 ⇔ C2H5 + C2H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+7.1+7.5+7.6
Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+pC4H9=C2H5+C2H5 3.700000e+24 -2.920 12.505
582. H + pC4H9 ⇔ C4H81 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+pC4H9=C4H81+H2 1.800000e+12 0.000 0.000
583. O + pC4H9 ⇔ CH2O + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+pC4H9=CH2O+nC3H7 9.600000e+13 0.000 0.000
584. OH + pC4H9 ⇔ C4H81 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+pC4H9=C4H81+H2O 2.400000e+13 0.000 0.000
585. O2 + pC4H9 ⇔ C4H81 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.4+5.4+5.4
Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+pC4H9=C4H81+HO2 2.700000e+11 0.000 0.000
586. HO2 + pC4H9 ⇔ CH2O + OH + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+pC4H9=CH2O+OH+nC3H7 2.400000e+13 0.000 0.000
587. HCO + pC4H9 ⇔ C4H10 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+pC4H9=C4H10+CO 9.000000e+13 0.000 0.000
588. CH3 + pC4H9 ⇔ C4H81 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+pC4H9=C4H81+CH4 1.100000e+13 0.000 0.000
589. C3H6 + CH3 ⇔ sC4H9 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.0+3.2+3.0+2.6
log10(k(10 bar)/[mole,m,s]) +2.0+3.5+3.5+3.3
Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7403.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1831,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+CH3(+M)=sC4H9(+M) 1.700e+11 0.000 7.404 LOW/ 2.310e+28 -4.270 1.831 / TROE/ 5.651e-01 534 3.01e+03 0 /
590. H + sC4H9 ⇔ C4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.2+6.4+5.4
log10(k(10 bar)/[mole,m,s]) +7.4+7.3+6.9+6.1
Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+sC4H9(+M)=C4H10(+M) 2.400e+13 0.000 0.000 LOW/ 1.700e+58 -12.080 11.264 / TROE/ 6.490e-01 1.21e+03 1.21e+03 1.34e+04 /
591. H + sC4H9 ⇔ C2H5 + C2H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.8+7.3+7.4
Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+sC4H9=C2H5+C2H5 1.400000e+28 -3.940 15.916
592. H + sC4H9 ⇔ C4H81 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+sC4H9=C4H81+H2 3.200000e+12 0.000 0.000
593. H + sC4H9 ⇔ C4H82 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+sC4H9=C4H82+H2 2.100000e+12 0.000 0.000
594. O + sC4H9 ⇔ C2H5 + CH3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+sC4H9=C2H5+CH3CHO 9.600000e+13 0.000 0.000
595. OH + sC4H9 ⇔ C4H81 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+sC4H9=C4H81+H2O 2.400000e+13 0.000 0.000
596. OH + sC4H9 ⇔ C4H82 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+sC4H9=C4H82+H2O 1.600000e+13 0.000 0.000
597. O2 + sC4H9 ⇔ C4H81 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+4.7+4.7+4.7
Arrhenius(A=(5.1e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+sC4H9=C4H81+HO2 5.100000e+10 0.000 0.000
598. O2 + sC4H9 ⇔ C4H82 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+sC4H9=C4H82+HO2 1.200000e+11 0.000 0.000
599. HO2 + sC4H9 ⇔ C2H5 + CH3CHO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+sC4H9=C2H5+CH3CHO+OH 2.400000e+13 0.000 0.000
600. HCO + sC4H9 ⇔ C4H10 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+sC4H9=C4H10+CO 1.200000e+14 0.000 0.000
601. CH3 + sC4H9 ⇔ C4H81 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.3+6.2+6.1
Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+sC4H9=C4H81+CH4 2.200000e+14 -0.680 0.000
602. CH3 + sC4H9 ⇔ C4H82 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.1+6.0+5.9
Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+sC4H9=C4H82+CH4 1.500000e+14 -0.680 0.000
603. C3H6 + CH3 ⇔ iC4H9 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.5+2.9+2.7+2.3
log10(k(10 bar)/[mole,m,s]) +1.5+3.1+3.2+3.0
Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8003.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2431.1,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+CH3(+M)=iC4H9(+M) 9.600e+10 0.000 8.004 LOW/ 1.300e+28 -4.270 2.431 / TROE/ 5.651e-01 534 3.01e+03 0 /
604. H + iC4H9 ⇔ iC4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.6+7.4+6.6+5.4
log10(k(10 bar)/[mole,m,s]) +7.6+7.5+7.0+6.2
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6430.8,'cal/mol'), T0=(1,'K')), alpha=0.506, T3=(1266.6,'K'), T1=(1266.6,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H9(+M)=iC4H10(+M) 3.600e+13 0.000 0.000 LOW/ 3.270e+56 -11.740 6.431 / TROE/ 5.060e-01 1.27e+03 1.27e+03 5e+04 /
605. H + iC4H9 ⇔ CH3 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+6.9+7.5+7.6
Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22470,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H9=CH3+iC3H7 1.900000e+35 -5.830 22.470
606. H + iC4H9 ⇔ H2 + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H9=H2+iC4H8 9.000000e+11 0.000 0.000
607. O + iC4H9 ⇔ CH2O + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H9=CH2O+iC3H7 9.600000e+13 0.000 0.000
608. OH + iC4H9 ⇔ H2O + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC4H9=H2O+iC4H8 1.200000e+13 0.000 0.000
609. O2 + iC4H9 ⇔ HO2 + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.4+4.4+4.4
Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC4H9=HO2+iC4H8 2.400000e+10 0.000 0.000
610. HO2 + iC4H9 ⇔ CH2O + OH + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H9=CH2O+OH+iC3H7 2.410000e+13 0.000 0.000
611. HCO + iC4H9 ⇔ CO + iC4H10 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+iC4H9=CO+iC4H10 3.600000e+13 0.000 0.000
612. CH3 + iC4H9 ⇔ CH4 + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.8+5.8+5.7
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+iC4H9=CH4+iC4H8 6.000000e+12 -0.320 0.000
613. tC4H9 ⇔ H + iC4H8 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.8+5.2+7.2+7.7
log10(k(10 bar)/[mole,m,s]) -2.8+5.5+7.8+8.6
Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38150.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36631.7,'cal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3425.9,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified tC4H9(+M)=H+iC4H8(+M) 8.300e+13 0.000 38.150 LOW/ 1.900e+41 -7.360 36.632 / TROE/ 2.930e-01 649 6e+04 3.43e+03 /
614. H + tC4H9 ⇔ iC4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.3+6.8+5.9
log10(k(10 bar)/[mole,m,s]) +7.4+7.4+7.2+6.5
Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8000,'cal/mol'), T0=(1,'K')), T3=(1456.4,'K'), T1=(1000,'K'), T2=(10000.5,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+tC4H9(+M)=iC4H10(+M) 2.400e+13 0.000 0.000 LOW/ 1.470e+61 -12.940 8.000 / TROE/ 0.000e+00 1.46e+03 1e+03 1e+04 /
615. H + tC4H9 ⇔ CH3 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+6.5+7.2+7.4
Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25640,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+tC4H9=CH3+iC3H7 2.600000e+36 -6.120 25.640
616. H + tC4H9 ⇔ H2 + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+tC4H9=H2+iC4H8 5.420000e+12 0.000 0.000
617. O + tC4H9 ⇔ OH + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+tC4H9=OH+iC4H8 1.800000e+14 0.000 0.000
618. O + tC4H9 ⇔ CH3 + CH3COCH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+tC4H9=CH3+CH3COCH3 1.800000e+14 0.000 0.000
619. OH + tC4H9 ⇔ H2O + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+tC4H9=H2O+iC4H8 1.800000e+13 0.000 0.000
620. O2 + tC4H9 ⇔ HO2 + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+tC4H9=HO2+iC4H8 4.800000e+11 0.000 0.000
621. HO2 + tC4H9 ⇔ CH3 + CH3COCH3 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+tC4H9=CH3+CH3COCH3+OH 1.800000e+13 0.000 0.000
622. HCO + tC4H9 ⇔ CO + iC4H10 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+tC4H9=CO+iC4H10 6.000000e+13 0.000 0.000
623. CH3 + tC4H9 ⇔ CH4 + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.6+6.4+6.3
Arrhenius(A=(3.8e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+tC4H9=CH4+iC4H8 3.800000e+15 -1.000 0.000
624. CH3COCH3 + H ⇔ CH2CO + CH3 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.3+7.2+7.8
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 23.05
S298 (cal/mol*K) = 37.33
G298 (kcal/mol) = 11.93
! Library reaction: Unclassified CH3COCH3+H=CH2CO+CH3+H2 1.300000e+06 2.540 6.756
625. CH3COCH3 + O ⇔ CH2CO + CH3 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.5+7.2+7.7
Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 24.58
S298 (cal/mol*K) = 38.93
G298 (kcal/mol) = 12.98
! Library reaction: Unclassified CH3COCH3+O=CH2CO+CH3+OH 1.900000e+05 2.680 3.716
626. CH3COCH3 + OH ⇔ CH2CO + CH3 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.7+7.1+7.3
Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 8.39
S298 (cal/mol*K) = 34.74
G298 (kcal/mol) = -1.97
! Library reaction: Unclassified CH3COCH3+OH=CH2CO+CH3+H2O 3.200000e+07 1.800 0.934
627. CH3 + CH3CO ⇔ CH3COCH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.2+7.1+7.0
Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.62
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -72.81
! Library reaction: Unclassified CH3+CH3CO=CH3COCH3 4.000000e+15 -0.800 0.000
628. CH3 + nC3H7 ⇔ C4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.3+6.6+5.6
log10(k(10 bar)/[mole,m,s]) +7.4+7.3+7.0+6.2
Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+nC3H7(+M)=C4H10(+M) 1.930e+14 -0.320 0.000 LOW/ 2.680e+61 -13.240 6.000 / TROE/ 1.000e+00 1e+03 1.43e+03 5.33e+03 /
629. C2H5 + C2H5 ⇔ C4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.9+6.7+6.0+5.0
log10(k(10 bar)/[mole,m,s]) +6.9+6.8+6.4+5.6
Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5+C2H5(+M)=C4H10(+M) 1.880e+14 -0.500 0.000 LOW/ 2.610e+61 -13.420 6.000 / TROE/ 1.000e+00 1e+03 1.43e+03 5.33e+03 /
630. C4H10 + H ⇔ H2 + pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.1+7.0+7.6
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+H=H2+pC4H9 9.200000e+05 2.540 6.756
631. C4H10 + H ⇔ H2 + sC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.6+7.4+7.8
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+H=H2+sC4H9 2.400000e+06 2.400 4.471
632. C4H10 + O ⇔ OH + pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.7+7.5+8.0
Arrhenius(A=(4.9e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+O=OH+pC4H9 4.900000e+06 2.400 5.500
633. C4H10 + O ⇔ OH + sC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.9+7.5+7.9
Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.6, Ea=(2580,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+O=OH+sC4H9 4.300000e+05 2.600 2.580
634. C4H10 + OH ⇔ H2O + pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.7+7.1+7.4
Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.8, Ea=(954,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+OH=H2O+pC4H9 3.300000e+07 1.800 0.954
635. C4H10 + OH ⇔ H2O + sC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.4
Arrhenius(A=(5.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-596,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+OH=H2O+sC4H9 5.400000e+06 2.000 -0.596
636. C4H10 + O2 ⇔ HO2 + pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-3.5+0.2+2.0
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+O2=HO2+pC4H9 4.000000e+13 0.000 50.930
637. C4H10 + O2 ⇔ HO2 + sC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9-2.5+1.0+2.7
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+O2=HO2+sC4H9 8.000000e+13 0.000 47.590
638. C4H10 + HO2 ⇔ H2O2 + pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.7+4.4+5.3
Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+HO2=H2O2+pC4H9 4.760000e+04 2.550 16.490
639. C4H10 + HO2 ⇔ H2O2 + sC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+3.0+4.5+5.3
Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+HO2=H2O2+sC4H9 1.900000e+04 2.600 13.910
640. C4H10 + CH3 ⇔ CH4 + pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.5+5.2
Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+CH3=CH4+pC4H9 9.030000e-01 3.650 7.153
641. C4H10 + CH3 ⇔ CH4 + sC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.7+5.3
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+CH3=CH4+sC4H9 3.000000e+00 3.460 5.480
642. CH3 + iC3H7 ⇔ iC4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.3+7.1+6.8+5.8
log10(k(10 bar)/[mole,m,s]) +7.3+7.1+6.9+6.5
Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3903.4,'cal/mol'), T0=(1,'K')), alpha=0.93106, T3=(1265.3,'K'), T1=(5469.8,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+iC3H7(+M)=iC4H10(+M) 1.400e+15 -0.680 0.000 LOW/ 4.160e+61 -13.330 3.903 / TROE/ 9.311e-01 1.27e+03 5.47e+03 0 /
643. H + iC4H10 ⇔ H2 + iC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.4+7.3+7.9
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H10=H2+iC4H9 1.800000e+06 2.540 6.760
644. H + iC4H10 ⇔ H2 + tC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.4+7.0+7.4
Arrhenius(A=(600000,'cm^3/(mol*s)'), n=2.4, Ea=(2580,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H10=H2+tC4H9 6.000000e+05 2.400 2.580
645. O + iC4H10 ⇔ OH + iC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.3+7.0+7.5
Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H10=OH+iC4H9 4.300000e+05 2.500 3.640
646. O + iC4H10 ⇔ OH + tC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.5, Ea=(1110,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H10=OH+tC4H9 1.570000e+05 2.500 1.110
647. OH + iC4H10 ⇔ H2O + iC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.1+7.3
Arrhenius(A=(2.3e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC4H10=H2O+iC4H9 2.300000e+08 1.530 0.775
648. OH + iC4H10 ⇔ H2O + tC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.73e+10,'cm^3/(mol*s)'), n=0.51, Ea=(64,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC4H10=H2O+tC4H9 5.730000e+10 0.510 0.064
649. HO2 + iC4H10 ⇔ H2O2 + iC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.7+4.3+5.2
Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H10=H2O2+iC4H9 3.000000e+04 2.550 15.500
650. HO2 + iC4H10 ⇔ H2O2 + tC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.9+4.1+4.8
Arrhenius(A=(3600,'cm^3/(mol*s)'), n=2.55, Ea=(10500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H10=H2O2+tC4H9 3.600000e+03 2.550 10.500
651. O2 + iC4H10 ⇔ HO2 + iC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6-3.5+0.2+2.0
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC4H10=HO2+iC4H9 4.000000e+13 0.000 50.900
652. O2 + iC4H10 ⇔ HO2 + tC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6-2.0+1.2+2.8
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC4H10=HO2+tC4H9 4.000000e+13 0.000 44.000
653. CH3 + iC4H10 ⇔ CH4 + iC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.5+4.7+5.4
Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+iC4H10=CH4+iC4H9 1.360000e+00 3.650 7.150
654. CH3 + iC4H10 ⇔ CH4 + tC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.3+4.3+4.9
Arrhenius(A=(0.9,'cm^3/(mol*s)'), n=3.46, Ea=(4600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+iC4H10=CH4+tC4H9 9.000000e-01 3.460 4.600
655. C6H2 + H ⇔ C6H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.9+6.8+6.6
Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H2+H=C6H3 1.100000e+30 -4.920 10.800
656. C6H3 + H ⇔ C2H2 + C4H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+7.4+7.8+7.9
Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H3+H=C2H2+C4H2 2.800000e+23 -2.550 10.780
657. C6H3 + H ⇔ l-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.1+6.5
Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H3+H=l-C6H4 3.400000e+43 -9.010 12.120
658. C6H3 + H ⇔ C6H2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H3+H=C6H2+H2 3.000000e+13 0.000 0.000
659. C6H3 + OH ⇔ C6H2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H3+OH=C6H2+H2O 4.000000e+12 0.000 0.000
660. H + l-C6H4 ⇔ C6H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.2+5.0+3.7
Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+l-C6H4=C6H5 1.700000e+78 -19.720 31.400
661. H + l-C6H4 ⇔ H + o-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+5.5+6.0+5.8
Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+l-C6H4=H+o-C6H4 1.400000e+54 -11.700 34.500
662. H + l-C6H4 ⇔ C6H3 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.7+6.8+7.5
Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+l-C6H4=C6H3+H2 1.330000e+06 2.530 9.240
663. OH + l-C6H4 ⇔ C6H3 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.4+6.8+7.0
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+l-C6H4=C6H3+H2O 3.100000e+06 2.000 0.430
664. C2H2 + C4H2 ⇔ o-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.1-0.1+1.5+1.5
Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67920,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+C4H2=o-C6H4 5.000000e+78 -19.310 67.920
665. OH + o-C6H4 ⇔ C5H5 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+o-C6H4=C5H5+CO 1.000000e+13 0.000 0.000
666. C6H5 + CH3 ⇔ C6H5CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.38e+13,'cm^3/(mol*s)'), n=0, Ea=(46,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+CH3=C6H5CH3 1.380000e+13 0.000 0.046
667. C6H5CH3 + O2 ⇔ C6H5CH2 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.3-0.9+2.2+3.8
Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(42992,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 41.36
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 39.59
! Library reaction: Unclassified C6H5CH3+O2=C6H5CH2+HO2 3.000000e+14 0.000 42.992
668. C6H5CH3 + OH ⇔ C6H5CH2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.8+6.9
Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(2770,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.41
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -28.84
! Library reaction: Unclassified C6H5CH3+OH=C6H5CH2+H2O 1.620000e+13 0.000 2.770
669. C6H5CH3 + OH ⇔ C6H4CH3 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.4+6.7
Arrhenius(A=(1.333e+08,'cm^3/(mol*s)'), n=1.42, Ea=(1450,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH3+OH=C6H4CH3+H2O 1.333000e+08 1.420 1.450
670. C6H5CH3 + H ⇔ C6H5CH2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+6.3+6.9+7.2
Arrhenius(A=(1.259e+14,'cm^3/(mol*s)'), n=0, Ea=(8359,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.74
S298 (cal/mol*K) = 4.04
G298 (kcal/mol) = -14.95
! Library reaction: Unclassified C6H5CH3+H=C6H5CH2+H2 1.259000e+14 0.000 8.359
671. C6H5CH3 + H ⇔ C6H6 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.0
Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH3+H=C6H6+CH3 1.930000e+06 2.170 4.163
672. C6H5CH3 + O ⇔ H + OC6H4CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.6+6.9+7.0
Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3795,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH3+O=H+OC6H4CH3 2.600000e+13 0.000 3.795
673. C6H5CH3 + CH3 ⇔ C6H5CH2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.4+4.1+4.5
Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.58
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = -14.10
! Library reaction: Unclassified C6H5CH3+CH3=C6H5CH2+CH4 3.160000e+11 0.000 9.500
674. C6H5 + C6H5CH3 ⇔ C6H5CH2 + C6H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.7+5.8
Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+C6H5CH3=C6H5CH2+C6H6 2.103000e+12 0.000 4.400
675. C6H5CH3 + HO2 ⇔ C6H5CH2 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.5+3.5+4.1
Arrhenius(A=(3.975e+11,'cm^3/(mol*s)'), n=0, Ea=(14069,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.88
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 2.43
! Library reaction: Unclassified C6H5CH3+HO2=C6H5CH2+H2O2 3.975000e+11 0.000 14.069
676. C6H5CH3 + HO2 ⇔ C6H4CH3 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+0.4+2.5+3.6
Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(28810,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH3+HO2=C6H4CH3+H2O2 5.420000e+12 0.000 28.810
677. C6H5CH2 + H ⇔ C6H5CH3 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+8.0+7.8+7.2
log10(k(10 bar)/[mole,m,s]) +8.0+8.0+7.9+7.6
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14590,'cal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = -90.46
S298 (cal/mol*K) = -27.64
G298 (kcal/mol) = -82.22
! Library reaction: Unclassified C6H5CH2+H(+M)=C6H5CH3(+M) 1.000e+14 0.000 0.000 LOW/ 1.100e+103 -24.630 14.590 / TROE/ 4.310e-01 383 152 4.73e+03 /
678. C6H5CH2 + H ⇔ C6H5 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+4.2+6.5+7.1
Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64580,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2+H=C6H5+CH3 1.500000e+66 -13.940 64.580
679. C6H5CH2 + O ⇔ C6H5CHO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2+O=C6H5CHO+H 4.000000e+14 0.000 0.000
680. C6H5CH2 + OH ⇔ C6H5CH2OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.28
S298 (cal/mol*K) = -41.65
G298 (kcal/mol) = -70.87
! Library reaction: Unclassified C6H5CH2+OH=C6H5CH2OH 2.000000e+13 0.000 0.000
681. C6H5CH2 + HO2 ⇔ C6H5CHO + H + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2+HO2=C6H5CHO+H+OH 5.000000e+12 0.000 0.000
682. C6H5CH2 + C6H5OH ⇔ C6H5CH3 + C6H5O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+2.9+3.6+4.0
Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2+C6H5OH=C6H5CH3+C6H5O 1.050000e+11 0.000 9.500
683. C6H5CH2 + HOC6H4CH3 ⇔ C6H5CH3 + OC6H4CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+2.9+3.6+4.0
Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2+HOC6H4CH3=C6H5CH3+OC6H4CH3 1.050000e+11 0.000 9.500
684. C6H5CH2OH + OH ⇔ C6H5CHO + H + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2OH+OH=C6H5CHO+H+H2O 5.000000e+12 0.000 0.000
685. C6H5CH2OH + H ⇔ C6H5CHO + H2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.1+6.7+7.0
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8235,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2OH+H=C6H5CHO+H2+H 8.000000e+13 0.000 8.235
686. C6H5CH2OH + H ⇔ C6H6 + CH2OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.3+6.5
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2OH+H=C6H6+CH2OH 1.200000e+13 0.000 5.148
687. C6H5 + C6H5CH2OH ⇔ C6H5CHO + C6H6 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.2+5.5+5.7
Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+C6H5CH2OH=C6H5CHO+C6H6+H 1.400000e+12 0.000 4.400
688. C6H5 + HCO ⇔ C6H5CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+HCO=C6H5CHO 1.000000e+13 0.000 0.000
689. C6H5CHO ⇔ C6H5CO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.4-3.4+2.9+6.1
Arrhenius(A=(3.98e+15,'s^-1'), n=0, Ea=(86900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO=C6H5CO+H 3.980000e+15 0.000 86.900
690. C6H5CHO + O2 ⇔ C6H5CO + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0-1.5+1.3+2.8
Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(38950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO+O2=C6H5CO+HO2 1.020000e+13 0.000 38.950
691. C6H5CHO + OH ⇔ C6H5CO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.9+6.9
Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO+OH=C6H5CO+H2O 2.350000e+10 0.730 -1.110
692. C6H5CHO + H ⇔ C6H5CO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.6+6.9+7.2
Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO+H=C6H5CO+H2 4.100000e+09 1.160 2.400
693. C6H5CHO + H ⇔ C6H6 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.0
Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO+H=C6H6+HCO 1.930000e+06 2.170 4.163
694. C6H5CHO + O ⇔ C6H5CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.4+6.5+6.6
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO+O=C6H5CO+OH 5.800000e+12 0.000 1.800
695. C6H5CH2 + C6H5CHO ⇔ C6H5CH3 + C6H5CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.6+5.7+6.5
Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2+C6H5CHO=C6H5CH3+C6H5CO 2.000000e-06 5.600 2.460
696. C6H5CHO + CH3 ⇔ C6H5CO + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.6+5.7+6.5
Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO+CH3=C6H5CO+CH4 2.000000e-06 5.600 2.460
697. C6H5 + C6H5CHO ⇔ C6H5CO + C6H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.7+5.8
Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+C6H5CHO=C6H5CO+C6H6 2.103000e+12 0.000 4.400
698. C6H5CO + H2O2 ⇔ C6H5CHO + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.5+4.1+4.4
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CO+H2O2=C6H5CHO+HO2 1.800000e+11 0.000 8.226
699. H + OC6H4CH3 ⇔ HOC6H4CH3 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+8.0+7.8+7.1
log10(k(10 bar)/[mole,m,s]) +8.0+8.0+7.9+7.5
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13880,'cal/mol'), T0=(1,'K')), alpha=0.043, T3=(304.2,'K'), T1=(60000,'K'), T2=(5896.4,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+OC6H4CH3(+M)=HOC6H4CH3(+M) 1.000e+14 0.000 0.000 LOW/ 4.000e+93 -21.840 13.880 / TROE/ 4.300e-02 304 6e+04 5.9e+03 /
700. H + OC6H4CH3 ⇔ C6H5O + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.0
Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+OC6H4CH3=C6H5O+CH3 1.930000e+06 2.170 4.163
701. O + OC6H4CH3 ⇔ C6H4O2 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+OC6H4CH3=C6H4O2+CH3 8.000000e+13 0.000 0.000
702. HOC6H4CH3 + OH ⇔ H2O + OC6H4CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HOC6H4CH3+OH=H2O+OC6H4CH3 6.000000e+12 0.000 0.000
703. H + HOC6H4CH3 ⇔ H2 + OC6H4CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+5.4+6.3+6.7
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+HOC6H4CH3=H2+OC6H4CH3 1.150000e+14 0.000 12.400
704. H + HOC6H4CH3 ⇔ C6H5CH3 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.6+6.2+6.5
Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7910,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.44
S298 (cal/mol*K) = 7.96
G298 (kcal/mol) = -1.93
! Library reaction: Unclassified H+HOC6H4CH3=C6H5CH3+OH 2.210000e+13 0.000 7.910
705. H + HOC6H4CH3 ⇔ C6H5OH + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.3+6.5
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+HOC6H4CH3=C6H5OH+CH3 1.200000e+13 0.000 5.148
706. C6H5CO ⇔ C6H5 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+8.4+10.5+11.6
Arrhenius(A=(5.27e+14,'s^-1'), n=0, Ea=(29013,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CO=C6H5+CO 5.270000e+14 0.000 29.013
707. C6H5 + H ⇔ C6H6 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+8.0+7.9+7.6
log10(k(10 bar)/[mole,m,s]) +8.0+8.0+7.9+7.8
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+H(+M)=C6H6(+M) 1.000e+14 0.000 0.000 LOW/ 6.600e+75 -16.300 7.000 / TROE/ 1.000e+00 0.1 585 6.11e+03 /
708. C6H6 + OH ⇔ C6H5 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.2+6.7+7.0
Arrhenius(A=(398500,'cm^3/(mol*s)'), n=2.286, Ea=(1058,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H6+OH=C6H5+H2O 3.985000e+05 2.286 1.058
709. C6H6 + OH ⇔ C6H5OH + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.8+5.6+6.0
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H6+OH=C6H5OH+H 1.300000e+13 0.000 10.600
710. C6H6 + O ⇔ C6H5O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.1+6.4+6.6
Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4910,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H6+O=C6H5O+H 1.390000e+13 0.000 4.910
711. C6H6 + O ⇔ C5H5 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.5+6.6
Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H6+O=C5H5+HCO 1.390000e+13 0.000 4.530
712. C6H5 + H2 ⇔ C6H6 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.6+6.1
Arrhenius(A=(57070,'cm^3/(mol*s)'), n=2.43, Ea=(6273,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+H2=C6H6+H 5.707000e+04 2.430 6.273
713. C6H5 ⇔ H + o-C6H4 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.5-2.5+3.1+5.4
log10(k(10 bar)/[mole,m,s]) -19.5-2.4+3.2+5.8
Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77313,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90064,'cal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3856,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5(+M)=H+o-C6H4(+M) 4.300e+12 0.616 77.313 LOW/ 1.000e+84 -18.866 90.064 / TROE/ 9.020e-01 696 358 3.86e+03 /
714. C6H5 + H ⇔ H2 + o-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+3.2+5.2+6.3
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=1.1, Ea=(24500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+H=H2+o-C6H4 2.000000e+11 1.100 24.500
715. C6H5 + O2 ⇔ C6H5O + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.1+6.5+6.7
Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6120,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+O2=C6H5O+O 2.600000e+13 0.000 6.120
716. C6H5 + O2 ⇔ C6H4O2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.5+6.2+6.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8980,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+O2=C6H4O2+H 3.000000e+13 0.000 8.980
717. C6H5 + O ⇔ C5H5 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+O=C5H5+CO 1.000000e+14 0.000 0.000
718. C6H5 + OH ⇔ C6H5O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+OH=C6H5O+H 3.000000e+13 0.000 0.000
719. C6H5 + HO2 ⇔ C6H5O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+HO2=C6H5O+OH 3.000000e+13 0.000 0.000
720. C6H5 + HO2 ⇔ C6H6 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+HO2=C6H6+O2 1.000000e+12 0.000 0.000
721. C6H5 + CH4 ⇔ C6H6 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.2+5.3+6.1
Arrhenius(A=(0.00389,'cm^3/(mol*s)'), n=4.57, Ea=(5256,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+CH4=C6H6+CH3 3.890000e-03 4.570 5.256
722. C2H6 + C6H5 ⇔ C2H5 + C6H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.4+4.7+4.8
Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0, Ea=(4443,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H6+C6H5=C2H5+C6H6 2.100000e+11 0.000 4.443
723. C6H5 + CH2O ⇔ C6H6 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.5+5.9+6.2
Arrhenius(A=(85500,'cm^3/(mol*s)'), n=2.19, Ea=(38,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+CH2O=C6H6+HCO 8.550000e+04 2.190 0.038
724. C6H4O2 ⇔ C5H4O + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.9-1.0+3.3+5.4
Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H4O2=C5H4O+CO 7.400000e+11 0.000 59.000
725. C6H4O2 + H ⇔ C5H5O(1,3) + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.1+7.7+8.0
Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H4O2+H=C5H5O(1,3)+CO 4.300000e+09 1.450 3.900
726. C6H4O2 + O ⇔ C2H2 + CH2CO + CO + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.4+6.7+6.9
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H4O2+O=C2H2+CH2CO+CO+CO 3.000000e+13 0.000 5.000
727. C6H5O + H ⇔ C5H5 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.4+5.3+5.7
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5O+H=C5H5+HCO 1.000000e+13 0.000 12.000
728. C6H5O + H ⇔ C5H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -59.33
S298 (cal/mol*K) = 10.81
G298 (kcal/mol) = -62.55
! Library reaction: Unclassified C6H5O+H=C5H6+CO 5.000000e+13 0.000 0.000
729. C6H5O ⇔ C5H5 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+2.5+5.7+6.8
Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5O=C5H5+CO 3.760000e+54 -12.060 72.800
730. C6H5O + O ⇔ C6H4O2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.7+5.8+5.9
Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(795,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5O+O=C6H4O2+H 2.600000e+10 0.470 0.795
731. C6H5OH ⇔ C5H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6-1.3+3.1+5.4
Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60808,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5OH=C5H6+CO 1.000000e+12 0.000 60.808
732. C6H5OH + OH ⇔ C6H5O + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(2.95e+06,'cm^3/(mol*s)'), n=2, Ea=(-1312,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5OH+OH=C6H5O+H2O 2.950000e+06 2.000 -1.312
733. C6H5OH + H ⇔ C6H5O + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+5.4+6.3+6.7
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12398,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5OH+H=C6H5O+H2 1.150000e+14 0.000 12.398
734. C6H5OH + O ⇔ C6H5O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.8+6.4+6.6
Arrhenius(A=(2.81e+13,'cm^3/(mol*s)'), n=0, Ea=(7352,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5OH+O=C6H5O+OH 2.810000e+13 0.000 7.352
735. C2H3 + C6H5OH ⇔ C2H4 + C6H5O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C6H5OH=C2H4+C6H5O 6.000000e+12 0.000 0.000
736. C6H5OH + nC4H5 ⇔ C4H6 + C6H5O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5OH+nC4H5=C4H6+C6H5O 6.000000e+12 0.000 0.000
737. C6H5 + C6H5OH ⇔ C6H5O + C6H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.1+6.2
Arrhenius(A=(4.91e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+C6H5OH=C6H5O+C6H6 4.910000e+12 0.000 4.400
738. C5H6 + H ⇔ C2H2 + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+5.2+6.5+6.9
Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32890,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+H=C2H2+aC3H5 7.740000e+36 -6.180 32.890
739. C5H6 + H ⇔ lC5H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+6.0+6.3+5.3
Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82348,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+H=lC5H7 8.270000e+126 -32.300 82.348
740. C5H6 + H ⇔ C5H5 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.4+7.1+7.5
Arrhenius(A=(3.03e+08,'cm^3/(mol*s)'), n=1.71, Ea=(5590,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+H=C5H5+H2 3.030000e+08 1.710 5.590
741. C5H6 + O ⇔ C5H5 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+7.1+7.5
Arrhenius(A=(47700,'cm^3/(mol*s)'), n=2.71, Ea=(1106,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+O=C5H5+OH 4.770000e+04 2.710 1.106
742. C5H6 + O ⇔ C5H5O(1,3) + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+6.8+6.8
MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(200,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+O=C5H5O(1,3)+H 8.910000e+12 -0.150 0.590 DUPLICATE ! Library reaction: Unclassified C5H6+O=C5H5O(1,3)+H 5.600000e+12 -0.060 0.200 DUPLICATE
744. C5H6 + O ⇔ CO + H + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+5.4+5.9+5.7
Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33240,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+O=CO+H+nC4H5 8.700000e+51 -11.090 33.240
745. C5H6 + OH ⇔ C5H5 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.8+7.1
Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+OH=C5H5+H2O 3.080000e+06 2.000 0.000
746. C5H6 + HO2 ⇔ C5H5 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+3.0+4.4+5.2
Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.6, Ea=(12900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+HO2=C5H5+H2O2 1.100000e+04 2.600 12.900
747. C5H6 + O2 ⇔ C5H5 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6-0.5+2.2+3.5
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37150,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+O2=C5H5+HO2 4.000000e+13 0.000 37.150
748. C5H6 + HCO ⇔ C5H5 + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+4.2+5.7+6.6
Arrhenius(A=(1.08e+08,'cm^3/(mol*s)'), n=1.9, Ea=(16000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+HCO=C5H5+CH2O 1.080000e+08 1.900 16.000
749. C5H6 + CH3 ⇔ C5H5 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.3+6.0+6.5
Arrhenius(A=(0.18,'cm^3/(mol*s)'), n=4, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+CH3=C5H5+CH4 1.800000e-01 4.000 0.000
750. C5H5 + H ⇔ C5H6 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+7.9+7.5+6.5
log10(k(10 bar)/[mole,m,s]) +8.0+8.0+7.7+7.1
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12994,'cal/mol'), T0=(1,'K')), alpha=0.068, T3=(400.7,'K'), T1=(4135.8,'K'), T2=(5501.9,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+H(+M)=C5H6(+M) 1.000e+14 0.000 0.000 LOW/ 4.400e+80 -18.280 12.994 / TROE/ 6.800e-02 401 4.14e+03 5.5e+03 /
751. C5H5 + O2 ⇔ C5H5O(2,4) + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.0+0.5+2.2
Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48740,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+O2=C5H5O(2,4)+O 7.780000e+15 -0.730 48.740
752. C5H5 + O ⇔ C5H5O(2,4) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+3.4+3.2+3.3
Arrhenius(A=(1.12e-12,'cm^3/(mol*s)'), n=5.87, Ea=(-17310,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+O=C5H5O(2,4) 1.120000e-12 5.870 -17.310
753. C5H5 + O ⇔ C5H4O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(20,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+O=C5H4O+H 5.810000e+13 -0.020 0.020
754. C5H5 + O ⇔ CO + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(440,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+O=CO+nC4H5 3.200000e+13 -0.170 0.440
755. C5H5 + OH ⇔ C5H4OH + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+4.4+5.8+6.1
Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48350,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+OH=C5H4OH+H 3.510000e+57 -12.180 48.350
756. C5H5 + OH ⇔ C5H5O(2,4) + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+1.3+3.6+4.4
Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+OH=C5H5O(2,4)+H 1.360000e+51 -10.460 57.100
757. C5H5 + HO2 ⇔ C5H5O(2,4) + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+7.2+7.2+7.0
Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11650,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+HO2=C5H5O(2,4)+OH 6.270000e+29 -4.690 11.650
758. C5H5 + OH ⇔ C5H5OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.2+7.0+6.7
MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33450,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+OH=C5H5OH 6.490000e+14 -0.850 -2.730 DUPLICATE ! Library reaction: Unclassified C5H5+OH=C5H5OH 1.150000e+43 -8.760 18.730 DUPLICATE ! Library reaction: Unclassified C5H5+OH=C5H5OH 1.060000e+59 -13.080 33.450 DUPLICATE
761. C5H5 + O2 ⇔ C5H4O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+3.9+4.6
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+O2=C5H4O+OH 1.800000e+12 0.080 18.000
762. C5H5OH + H ⇔ C5H5O(2,4) + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.4
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(15400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5OH+H=C5H5O(2,4)+H2 1.150000e+14 0.000 15.400
763. C5H5OH + H ⇔ C5H4OH + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.8+7.2
Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(1492,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5OH+H=C5H4OH+H2 1.200000e+05 2.500 1.492
764. C5H5OH + OH ⇔ C5H5O(2,4) + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5OH+OH=C5H5O(2,4)+H2O 6.000000e+12 0.000 0.000
765. C5H5OH + OH ⇔ C5H4OH + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.8+7.1
Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5OH+OH=C5H4OH+H2O 3.080000e+06 2.000 0.000
766. C5H5O(2,4) + H ⇔ C5H5OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5O(2,4)+H=C5H5OH 1.000000e+14 0.000 0.000
767. C5H5O(2,4) ⇔ C5H4O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+6.7+8.9+10.0
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5O(2,4)=C5H4O+H 2.000000e+13 0.000 30.000
768. C5H5O(2,4) + O2 ⇔ C5H4O + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5O(2,4)+O2=C5H4O+HO2 1.000000e+11 0.000 0.000
769. C5H4O + H ⇔ C5H5O(1,3) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.0+7.1
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H4O+H=C5H5O(1,3) 2.000000e+13 0.000 2.000
770. C5H5O(1,3) ⇔ CO + c-C4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+4.1+6.8+8.1
Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5O(1,3)=CO+c-C4H5 1.000000e+12 0.000 36.000
771. C5H5O(1,3) + O2 ⇔ C5H4O + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5O(1,3)+O2=C5H4O+HO2 1.000000e+11 0.000 0.000
772. C5H4OH ⇔ C5H4O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+2.8+6.3+8.1
Arrhenius(A=(2.1e+13,'s^-1'), n=0, Ea=(48000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 49.40
S298 (cal/mol*K) = 22.63
G298 (kcal/mol) = 42.66
! Library reaction: Unclassified C5H4OH=C5H4O+H 2.100000e+13 0.000 48.000
773. C5H4O ⇔ C2H2 + C2H2 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.6-3.4+2.4+5.0
Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 69.46
S298 (cal/mol*K) = 73.97
G298 (kcal/mol) = 47.42
! Library reaction: Unclassified C5H4O=C2H2+C2H2+CO 6.200000e+41 -7.870 98.700
774. C5H4O + H ⇔ CO + c-C4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.1+7.7+8.0
Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H4O+H=CO+c-C4H5 4.300000e+09 1.450 3.900
775. C5H4O + O ⇔ C3H3 + CO + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.5+7.7
Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-858,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.44
S298 (cal/mol*K) = 54.40
G298 (kcal/mol) = -22.65
! Library reaction: Unclassified C5H4O+O=C3H3+CO+HCO 6.200000e+08 1.450 -0.858
776. H + c-C4H5 ⇔ C4H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+c-C4H5=C4H6 1.000000e+13 0.000 0.000
777. H + c-C4H5 ⇔ C2H2 + C2H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+c-C4H5=C2H2+C2H4 1.000000e+13 0.000 0.000
778. O + c-C4H5 ⇔ C2H2 + CH2CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+c-C4H5=C2H2+CH2CHO 1.000000e+14 0.000 0.000
779. O2 + c-C4H5 ⇔ CH2CHO + CH2CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+1.5+2.9+3.6
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+c-C4H5=CH2CHO+CH2CO 4.800000e+11 0.000 19.000
780. c-C4H5 ⇔ C4H4 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.3+1.1+4.9+6.8
Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified c-C4H5=C4H4+H 3.000000e+12 0.000 52.000
781. c-C4H5 ⇔ C2H2 + C2H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.1-0.4+3.9+6.0
Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified c-C4H5=C2H2+C2H3 2.000000e+12 0.000 58.000
782. C2H3 + aC3H5 ⇔ H + lC5H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+aC3H5=H+lC5H7 1.000000e+13 0.000 0.000
783. O + lC5H7 ⇔ C2H3 + C2H3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+lC5H7=C2H3+C2H3CHO 5.000000e+13 0.000 0.000
784. OH + lC5H7 ⇔ C2H3CHO + C2H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+lC5H7=C2H3CHO+C2H4 2.000000e+13 0.000 0.000
785. C2H5OH ⇔ CH2OH + CH3 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.1-2.4+2.7+4.8
log10(k(10 bar)/[mole,m,s]) -20.1-2.3+3.2+5.7
Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 87.20
S298 (cal/mol*K) = 37.66
G298 (kcal/mol) = 75.98
! Library reaction: Unclassified C2H5OH(+M)=CH2OH+CH3(+M) 5.000e+15 0.000 82.000 LOW/ 3.000e+16 0.000 58.000 / TROE/ 5.000e-01 1e-30 1e+30 0 /
786. C2H5OH ⇔ C2H4 + H2O Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.5-0.7+3.6+5.7
log10(k(10 bar)/[mole,m,s]) -14.5-0.4+4.1+6.2
Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 10.90
S298 (cal/mol*K) = 30.49
G298 (kcal/mol) = 1.82
! Library reaction: Unclassified C2H5OH(+M)=C2H4+H2O(+M) 8.000e+13 0.000 65.000 LOW/ 1.000e+17 0.000 54.000 / TROE/ 5.000e-01 1e-30 1e+30 0 /
787. C2H5OH + OH ⇔ C2H4OH + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.4+6.5
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0.39, Ea=(716.5,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+OH=C2H4OH+H2O 1.810000e+11 0.390 0.717
788. C2H5OH + OH ⇔ CH3CHOH + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(3.09e+10,'cm^3/(mol*s)'), n=0.49, Ea=(-379.8,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+OH=CH3CHOH+H2O 3.090000e+10 0.490 -0.380
789. C2H5OH + OH ⇔ CH3CH2O + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.2+6.4+6.6
Arrhenius(A=(1.05e+10,'cm^3/(mol*s)'), n=0.79, Ea=(716.9,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+OH=CH3CH2O+H2O 1.050000e+10 0.790 0.717
790. C2H5OH + H ⇔ C2H4OH + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.6+6.3+6.7
Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(5098,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+H=C2H4OH+H2 1.900000e+07 1.800 5.098
791. C2H5OH + H ⇔ CH3CHOH + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.7+6.2+6.5
Arrhenius(A=(2.58e+07,'cm^3/(mol*s)'), n=1.65, Ea=(2827,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+H=CH3CHOH+H2 2.580000e+07 1.650 2.827
792. C2H5OH + H ⇔ CH3CH2O + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.3+5.8+6.1
Arrhenius(A=(1.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(3038,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+H=CH3CH2O+H2 1.500000e+07 1.600 3.038
793. C2H5OH + O ⇔ C2H4OH + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.6+7.0
Arrhenius(A=(9.41e+07,'cm^3/(mol*s)'), n=1.7, Ea=(5459,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+O=C2H4OH+OH 9.410000e+07 1.700 5.459
794. C2H5OH + O ⇔ CH3CHOH + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.4+6.9+7.2
Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=1.85, Ea=(1824,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+O=CH3CHOH+OH 1.880000e+07 1.850 1.824
795. C2H5OH + O ⇔ CH3CH2O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.2+6.9+7.3
Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=2, Ea=(4448,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+O=CH3CH2O+OH 1.580000e+07 2.000 4.448
796. C2H5OH + CH3 ⇔ C2H4OH + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.8+5.0+5.8
Arrhenius(A=(219,'cm^3/(mol*s)'), n=3.18, Ea=(9622,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+CH3=C2H4OH+CH4 2.190000e+02 3.180 9.622
797. C2H5OH + CH3 ⇔ CH3CHOH + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.1+5.2+5.9
Arrhenius(A=(728,'cm^3/(mol*s)'), n=2.99, Ea=(7948,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+CH3=CH3CHOH+CH4 7.280000e+02 2.990 7.948
798. C2H5OH + CH3 ⇔ CH3CH2O + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.5+4.5+5.2
Arrhenius(A=(145,'cm^3/(mol*s)'), n=2.99, Ea=(7649,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+CH3=CH3CH2O+CH4 1.450000e+02 2.990 7.649
799. C2H5OH + HO2 ⇔ CH3CHOH + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.2+4.4+5.2
Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+HO2=CH3CHOH+H2O2 8.200000e+03 2.550 10.750
800. C2H5OH + HO2 ⇔ C2H4OH + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.6+4.2+5.1
Arrhenius(A=(24300,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+HO2=C2H4OH+H2O2 2.430000e+04 2.550 15.750
801. C2H5OH + HO2 ⇔ CH3CH2O + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+1.3+3.1+4.0
Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+HO2=CH3CH2O+H2O2 3.800000e+12 0.000 24.000
802. CH3CH2O ⇔ CH3CHO + H Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.2+6.6+7.3+7.3
log10(k(10 bar)/[mole,m,s]) +4.2+7.6+8.3+8.3
ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25274,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+M=CH3CHO+H+M 5.600e+34 -5.890 25.274
803. CH3CH2O ⇔ CH2O + CH3 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.9+6.7+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +4.9+7.7+8.1+7.9
ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23800,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+M=CH2O+CH3+M 5.350e+37 -6.960 23.800
804. CH3CH2O + O2 ⇔ CH3CHO + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+4.4+4.4+4.5
Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+O2=CH3CHO+HO2 4.000000e+10 0.000 1.100
805. CH3CH2O + CO ⇔ C2H5 + CO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+5.0+5.9+6.5
Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+CO=C2H5+CO2 4.680000e+02 3.160 5.380
806. CH3CH2O + H ⇔ CH2OH + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+H=CH2OH+CH3 3.000000e+13 0.000 0.000
807. CH3CH2O + H ⇔ C2H4 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+H=C2H4+H2O 3.000000e+13 0.000 0.000
808. CH3CH2O + OH ⇔ CH3CHO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+OH=CH3CHO+H2O 1.000000e+13 0.000 0.000
809. CH3CHOH + O2 ⇔ CH3CHO + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.6+7.0+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+O2=CH3CHO+HO2 4.820000e+13 0.000 5.017 DUPLICATE ! Library reaction: Unclassified CH3CHOH+O2=CH3CHO+HO2 8.430000e+14 -1.200 0.000 DUPLICATE
811. CH3CHOH + O ⇔ CH3CHO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+O=CH3CHO+OH 1.000000e+14 0.000 0.000
812. CH3CHOH + H ⇔ C2H4 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+H=C2H4+H2O 3.000000e+13 0.000 0.000
813. CH3CHOH + H ⇔ CH2OH + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+H=CH2OH+CH3 3.000000e+13 0.000 0.000
814. CH3CHOH + HO2 ⇔ CH3CHO + OH + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+HO2=CH3CHO+OH+OH 4.000000e+13 0.000 0.000
815. CH3CHOH + OH ⇔ CH3CHO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+OH=CH3CHO+H2O 5.000000e+12 0.000 0.000
816. CH3CHOH ⇔ CH3CHO + H Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.5+3.6+5.3+6.0
log10(k(10 bar)/[mole,m,s]) -0.5+4.6+6.3+7.0
ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+M=CH3CHO+H+M 1.000e+14 0.000 25.000
817. C2H4OH + O2 ⇔ HOC2H4O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.2+6.2+6.1
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4OH+O2=HOC2H4O2 1.000000e+12 0.000 -1.100
818. HOC2H4O2 ⇔ CH2O + CH2O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+5.9+7.7+8.6
Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HOC2H4O2=CH2O+CH2O+OH 1.800000e+11 0.000 24.500
819. C2H4 + OH ⇔ C2H4OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+5.9+5.7+5.6
Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(-2385,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+OH=C2H4OH 2.410000e+11 0.000 -2.385
820. C2H5 + HO2 ⇔ CH3CH2O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5+HO2=CH3CH2O+OH 4.000000e+13 0.000 0.000
821. CF3-CHF ⇔ CHF:CF2 + F Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -12.5+1.0+5.4+7.6
log10(k(10 bar)/[mole,m,s]) -12.3+1.2+5.7+7.9
Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CHF(+M)=C2HF3+F(+M) 6.300e+14 0.000 62.000 LOW/ 5.510e+19 0.000 62.000 /
822. CH2F + H ⇔ CH2* + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+H=CH2*+HF 1.100000e+14 0.000 0.000
823. CH2F + H ⇔ CHF + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+H=CHF+H2 5.000000e+13 0.000 0.000
824. CHF3 + H ⇔ CF3 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.4+5.6+6.3
Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF3+H=CF3+H2 7.830000e+06 2.060 12.300
825. CHF3 + H ⇔ CH2F2 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.6-6.3-1.5+1.0
Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF3+H=CH2F2+F 4.320000e+08 1.600 62.990
826. CHF + H ⇔ CH + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+H=CH+HF 6.500000e+13 0.000 0.000
827. CHF + H ⇔ CF + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+8.4+8.4+8.4
Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+H=CF+H2 2.300000e+14 0.000 0.000
828. CH + HF ⇔ CF + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH+HF=CF+H2 2.000000e+13 0.000 0.000
829. CO + F ⇔ CF:O Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.3+4.5+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +6.3+5.5+5.0+4.7
ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 18.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CO+F+M=CFO+M 3.090e+19 -1.400 -0.487
830. CF:O + H ⇔ CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFO+H=CO+HF 2.500000e+13 0.000 0.000
831. CH2F + O ⇔ CHF:O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+O=CHFO+H 5.700000e+13 0.000 0.000
832. CHF2 + O ⇔ CF2:O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+O=CF2O+H 3.700000e+13 0.000 0.000
833. CF3 + O ⇔ CF2:O + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+O=CF2O+F 1.540000e+13 0.000 0.000
834. CH2F + OH ⇔ CH2O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+OH=CH2O+HF 2.500000e+13 0.000 0.000
835. CHF2 + OH ⇔ CHF:O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+OH=CHFO+HF 1.000000e+13 0.000 0.000
836. CF3 + OH ⇔ CF2:O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.0+7.0
Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+OH=CF2O+HF 1.460000e+13 -0.060 -0.266
837. CF2 + CH2F ⇔ CHF:CF2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.5+5.8+5.9
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CH2F=C2HF3+H 2.000000e+12 0.000 3.500
838. CF:O + CHF2 ⇔ CF2CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+3.1+4.5+5.2
Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFO+CHF2=CF2CO+HF 2.700000e+13 0.000 20.000
839. CF2CO + H ⇔ CHF2 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.3+6.6+6.7
Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2CO+H=CHF2+CO 1.130000e+13 0.000 3.428
840. HF ⇔ F + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.9-8.2-1.0+2.6
Arrhenius(A=(3.12e+13,'s^-1'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HF=F+H 3.120000e+13 0.000 99.320
841. F + H2 ⇔ H + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.8+7.9+8.0
Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified F+H2=H+HF 2.560000e+12 0.500 0.650
842. F + OH ⇔ HF + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified F+OH=HF+O 2.000000e+13 0.000 0.000
843. F + HO2 ⇔ HF + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+8.0+8.0+8.1
Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified F+HO2=HF+O2 2.890000e+12 0.500 0.000
844. F + H2O ⇔ HF + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.6+7.9+8.1
Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified F+H2O=HF+OH 1.300000e+09 1.500 0.000
845. F + H2O2 ⇔ HF + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.8+7.9
Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified F+H2O2=HF+HO2 1.730000e+12 0.500 0.000
846. CH3F ⇔ CH2* + HF Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.2-4.6+1.1+3.5
log10(k(10 bar)/[mole,m,s]) -23.2-4.6+1.5+4.3
Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3F(+M)=CH2*+HF(+M) 1.000e+14 0.000 85.000 LOW/ 1.500e+16 0.000 67.499 /
847. CHF + H2 ⇔ CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0-0.0+0.4+0.5
Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+H2=CH3F 2.250000e+17 -2.850 13.000
848. CH2F + H ⇔ CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+4.6+4.2+3.9
Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+H=CH3F 3.030000e+21 -3.380 3.460
849. CHF + HF ⇔ CH2F2 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.3+4.9+4.4+4.1
log10(k(10 bar)/[mole,m,s]) +6.3+5.9+5.4+5.1
ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+HF+M=CH2F2+M 3.040e+26 -3.260 4.060
850. CF2 + H2 ⇔ CH2F2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.6-10.8-8.0-6.6
Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+H2=CH2F2 1.700000e+06 -0.710 40.900
851. CHF2 + H ⇔ CH2F2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8-2.2-1.7-1.5
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+H=CH2F2 2.750000e+06 -0.320 7.690
852. CHF3 ⇔ CF2 + HF Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.1-1.5+2.7+4.6
log10(k(10 bar)/[mole,m,s]) -14.1-0.5+3.7+5.6
ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF3+M=CF2+HF+M 3.410e+30 -4.000 69.050
853. CF4 ⇔ CF3 + F Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.7-10.6-2.7+1.0
log10(k(10 bar)/[mole,m,s]) -34.7-9.6-1.7+2.0
ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 9.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF4+M=CF3+F+M 9.000e+34 -4.640 122.400
854. CH2* + HF ⇔ CHF + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.3+4.1+4.6
Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2*+HF=CHF+H2 2.080000e+07 1.270 8.330
855. CH3 + F ⇔ CH2* + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+7.8+7.6+7.4
Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+F=CH2*+HF 1.620000e+16 -0.880 -0.981
856. CH3 + F ⇔ CH2F + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.0+4.9+4.9
Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+F=CH2F+H 1.360000e+12 -0.390 -0.265
857. CHF + HF ⇔ CF2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+0.9+2.4+3.3
Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+HF=CF2+H2 5.770000e+06 1.350 17.900
858. CHF2 + H ⇔ CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+H=CHF+HF 1.490000e+14 -0.110 0.101
859. CHF2 + H ⇔ CF2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.1+5.5+5.8
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+H=CF2+H2 5.500000e+03 2.420 -0.420
860. CH2F + F ⇔ CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+F=CHF+HF 5.000000e+13 0.000 0.000
861. CF3 + H ⇔ CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+H=CF2+HF 5.330000e+13 0.000 0.000
862. CHF2 + F ⇔ CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+F=CF2+HF 3.000000e+13 0.000 0.000
863. CH3F + H ⇔ CH2F + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.3+6.2+6.8
Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3, Ea=(5300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3F+H=CH2F+H2 2.700000e+03 3.000 5.300
864. CH2F2 + H ⇔ CHF2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.0+5.9+6.5
Arrhenius(A=(1650,'cm^3/(mol*s)'), n=3, Ea=(5600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F2+H=CHF2+H2 1.650000e+03 3.000 5.600
865. CH3F + H ⇔ CH3 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+1.6+3.9+5.0
Arrhenius(A=(2.75e+14,'cm^3/(mol*s)'), n=0, Ea=(31400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3F+H=CH3+HF 2.750000e+14 0.000 31.400
866. CH2F2 + H ⇔ CH2F + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+0.3+2.8+4.0
Arrhenius(A=(5.5e+13,'cm^3/(mol*s)'), n=0, Ea=(34100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F2+H=CH2F+HF 5.500000e+13 0.000 34.100
867. CHF3 + H ⇔ CHF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.3-1.1+2.1+3.8
Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF3+H=CHF2+HF 2.110000e+08 1.770 39.800
868. CF4 + H ⇔ CF3 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.3-0.8+2.5+4.2
Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF4+H=CF3+HF 3.070000e+09 1.580 41.330
869. CF4 + H ⇔ CHF3 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.9-6.6-1.7+0.8
Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF4+H=CHF3+F 9.150000e+08 1.450 63.590
870. CH3F + O ⇔ CH2F + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.8+5.6+6.0
Arrhenius(A=(6.5e+07,'cm^3/(mol*s)'), n=1.5, Ea=(7000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3F+O=CH2F+OH 6.500000e+07 1.500 7.000
871. CH2F2 + O ⇔ CHF2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.5+5.2+5.6
Arrhenius(A=(2.25e+07,'cm^3/(mol*s)'), n=1.5, Ea=(6100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F2+O=CHF2+OH 2.250000e+07 1.500 6.100
872. CHF3 + O ⇔ CF3 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+4.3+5.7+6.4
Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF3+O=CF3+OH 3.070000e+14 0.000 18.950
873. CH3F + OH ⇔ CH2F + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.8+7.0
Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3F+OH=CH2F+H2O 2.600000e+08 1.500 2.940
874. CH2F2 + OH ⇔ CHF2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.0+6.5+6.8
Arrhenius(A=(2.8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2540,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F2+OH=CHF2+H2O 2.800000e+07 1.700 2.540
875. CHF3 + OH ⇔ CF3 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.9+5.5+5.8
Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF3+OH=CF3+H2O 1.250000e+07 1.550 3.670
876. CH2F + H2O2 ⇔ CH3F + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.2+4.2+4.1
Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+H2O2=CH3F+HO2 1.200000e+10 0.000 -0.600
877. CHF2 + H2O2 ⇔ CH2F2 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.2+4.2+4.1
Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+H2O2=CH2F2+HO2 1.200000e+10 0.000 -0.600
878. CF3 + H2O2 ⇔ CHF3 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.2+4.2+4.1
Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+H2O2=CHF3+HO2 1.200000e+10 0.000 -0.600
879. CH3 + CH3F ⇔ CH2F + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.7+3.5+3.9
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3F=CH2F+CH4 1.500000e+11 0.000 11.400
880. CH2F2 + CH3 ⇔ CH4 + CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+2.7+3.5+3.8
Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F2+CH3=CH4+CHF2 8.700000e+10 0.000 10.200
881. CF3 + CH4 ⇔ CH3 + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.5+4.3+4.7
Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH4=CH3+CHF3 8.340000e+11 0.000 10.920
882. C2H3 + CH3F ⇔ C2H4 + CH2F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.9+3.7+4.1
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3F=C2H4+CH2F 1.500000e+11 0.000 10.300
883. C2H3 + CH2F2 ⇔ C2H4 + CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+2.9+3.6+3.9
Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH2F2=C2H4+CHF2 9.000000e+10 0.000 9.200
884. C2H4 + CF3 ⇔ C2H3 + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.2+4.6
Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+CF3=C2H3+CHF3 8.000000e+11 0.000 12.000
885. CF3 + CH3F ⇔ CH2F + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.3+4.1+4.5
Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH3F=CH2F+CHF3 5.750000e+11 0.000 11.210
886. CH2F + CH2F2 ⇔ CH3F + CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+1.9+2.9+3.4
Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH2F2=CH3F+CHF2 9.000000e+10 0.000 14.000
887. CF3 + CH2F2 ⇔ CHF2 + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.2+4.0+4.4
Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH2F2=CHF2+CHF3 4.270000e+11 0.000 11.300
888. CH2F + CH3OH ⇔ CH3F + CH3O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+2.3+3.6+4.3
Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH3OH=CH3F+CH3O 1.440000e+01 3.100 9.800
889. CH3OH + CHF2 ⇔ CH2F2 + CH3O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.5+3.7+4.4
Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3OH+CHF2=CH2F2+CH3O 1.440000e+01 3.100 9.000
890. CF3 + CH3OH ⇔ CH3O + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.3+4.2+4.8
Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH3OH=CH3O+CHF3 1.440000e+01 3.100 5.500
891. CH2F + CH3OH ⇔ CH2OH + CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.9+4.2+5.0
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH3OH=CH2OH+CH3F 3.200000e+01 3.200 10.000
892. CH3OH + CHF2 ⇔ CH2F2 + CH2OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.3+5.1
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3OH+CHF2=CH2F2+CH2OH 3.200000e+01 3.200 9.300
893. CF3 + CH3OH ⇔ CH2OH + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.8+5.4
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH3OH=CH2OH+CHF3 3.200000e+01 3.200 5.700
894. CH2F + CH2O ⇔ CH3F + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.4+5.5+6.1
Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH2O=CH3F+HCO 5.540000e+03 2.810 8.300
895. CH2O + CHF2 ⇔ CH2F2 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.5+5.5+6.2
Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2O+CHF2=CH2F2+HCO 5.540000e+03 2.810 7.800
896. CF3 + CH2O ⇔ CHF3 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+6.0+6.5
Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH2O=CHF3+HCO 5.540000e+03 2.810 4.600
897. CH2F + HCO ⇔ CH3F + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+HCO=CH3F+CO 9.000000e+13 0.000 0.000
898. CHF2 + HCO ⇔ CH2F2 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+HCO=CH2F2+CO 9.000000e+13 0.000 0.000
899. CF3 + HCO ⇔ CHF3 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+HCO=CHF3+CO 9.000000e+13 0.000 0.000
900. CH2F + HCO ⇔ CH2CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+HCO=CH2CO+HF 3.000000e+13 0.000 0.000
901. CHF2 + HCO ⇔ CHFCO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+HCO=CHFCO+HF 3.000000e+13 0.000 0.000
902. CF3 + HCO ⇔ CF2CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+HCO=CF2CO+HF 2.700000e+13 0.000 0.000
903. CH2F + O2 → CHF:O + H + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.0+0.5+2.8+4.0
Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+O2=>CHFO+H+O 2.260000e+09 1.140 28.500
904. CHF2 + O2 → CF2:O + H + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+3.2+4.6+5.3
Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+O2=>CF2O+H+O 2.260000e+09 1.140 16.500
905. CF3 + O2 ⇔ CF3O + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+2.1+3.8+4.8
Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+O2=CF3O+O 2.260000e+09 1.140 21.500
906. CH2F + HO2 → CHF:O + H + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+HO2=>CHFO+H+OH 1.500000e+13 0.000 0.000
907. CHF2 + HO2 → CF2:O + H + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+HO2=>CF2O+H+OH 1.500000e+13 0.000 0.000
908. CF3 + HO2 ⇔ CF3O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+HO2=CF3O+OH 1.000000e+13 0.000 0.000
909. CH2F + HO2 ⇔ CH3F + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+HO2=CH3F+O2 3.000000e+12 0.000 0.000
910. CHF2 + HO2 ⇔ CH2F2 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+HO2=CH2F2+O2 3.000000e+12 0.000 0.000
911. CF3 + HO2 ⇔ CHF3 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+HO2=CHF3+O2 2.000000e+12 0.000 0.000
912. CF3O ⇔ CF2:O + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+12.0+12.9+13.3
Arrhenius(A=(9.03e+26,'s^-1'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3O=CF2O+F 9.030000e+26 -3.420 21.700
913. CF3O + H ⇔ CF2:O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3O+H=CF2O+HF 1.000000e+14 0.000 0.000
914. CF3O + H2 → CF2:O + H + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.9+6.3+6.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3O+H2=>CF2O+H+HF 1.000000e+13 0.000 5.000
915. CF3O + H2O → CF2:O + HF + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.9+6.3+6.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3O+H2O=>CF2O+HF+OH 1.000000e+13 0.000 5.000
916. CF3O + CH4 → CF2:O + CH3 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.4+6.6+6.7
Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3O+CH4=>CF2O+CH3+HF 8.000000e+12 0.000 2.300
917. C2H6 + CF3O → C2H5 + CF2:O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.7+6.8
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H6+CF3O=>C2H5+CF2O+HF 1.200000e+13 0.000 2.300
918. C2H4 + CF3O → C2H3 + CF2:O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.9+6.3+6.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+CF3O=>C2H3+CF2O+HF 1.000000e+13 0.000 5.000
919. C2H2 + CF3O → CF2:O + CH2:CF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.9+6.3+6.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+CF3O=>CF2O+C2H2F 1.000000e+13 0.000 5.000
920. CF3O + CH2O → CF2:O + HCO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.6+6.0+6.2
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3O+CH2O=>CF2O+HCO+HF 5.000000e+12 0.000 5.000
921. CF3O + HCO → CF2:O + CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.3+6.4+6.5
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3O+HCO=>CF2O+CO+HF 5.000000e+12 0.000 2.000
922. CHF + O2 ⇔ CHF:O + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.7+4.9+5.5
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+O2=CHFO+O 2.000000e+13 0.000 16.500
923. CF2 + O2 ⇔ CF2:O + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+1.5+3.4+4.4
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+O2=CF2O+O 2.000000e+13 0.000 26.500
924. CHF + O ⇔ CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+O=CO+HF 9.000000e+13 0.000 0.000
925. CF2 + O ⇔ CF:O + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+O=CFO+F 2.450000e+13 0.000 0.000
926. CHF + OH ⇔ CHF:O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+OH=CHFO+H 2.000000e+13 0.000 0.000
927. CF2 + OH ⇔ CF2:O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+OH=CF2O+H 4.000000e+13 0.000 0.000
928. CHF + OH ⇔ HCO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+OH=HCO+HF 4.000000e+12 0.000 0.000
929. CF2 + OH ⇔ CF:O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+OH=CFO+HF 1.000000e+13 0.000 0.000
930. CHF + HO2 ⇔ CHF:O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+HO2=CHFO+OH 1.000000e+13 0.000 0.000
931. CF2 + HO2 ⇔ CF2:O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.2+6.5+6.6
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+HO2=CF2O+OH 1.000000e+13 0.000 3.500
932. CHF + HO2 ⇔ CH2F + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+HO2=CH2F+O2 2.000000e+12 0.000 0.000
933. CF2 + HO2 ⇔ CHF2 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.5+5.8+5.9
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+HO2=CHF2+O2 2.000000e+12 0.000 3.500
934. CHF + H2O ⇔ CH2O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.3+5.8+6.0
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+H2O=CH2O+HF 5.000000e+12 0.000 6.500
935. CF2 + H2O ⇔ CHF:O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+1.2+3.1+4.0
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+H2O=CHFO+HF 5.000000e+12 0.000 25.000
936. CF2 ⇔ CF + F Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.0-11.2-3.7-0.3
log10(k(10 bar)/[mole,m,s]) -37.0-11.1-2.9+0.7
Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="F"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2(+M)=CF+F(+M) 5.300e+14 0.000 118.300 LOW/ 2.290e+15 0.000 95.470 /
937. CF2 + H ⇔ CF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.6+6.9+7.1
Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+H=CF+HF 3.980000e+13 0.000 4.540
938. CH2O + CHF ⇔ CH2F + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.7+4.8+5.4
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2O+CHF=CH2F+HCO 1.000000e+13 0.000 15.000
939. CH2O + CHF ⇔ CH2CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.7+4.8+5.4
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2O+CHF=CH2CO+HF 1.000000e+13 0.000 15.000
940. CF2 + CH2O ⇔ CHF2 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9-2.0+1.0+2.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CH2O=CHF2+HCO 1.000000e+13 0.000 41.000
941. CF2 + CH2O ⇔ CHFCO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9-2.0+1.0+2.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CH2O=CHFCO+HF 1.000000e+13 0.000 41.000
942. CHF + HCO ⇔ CH2F + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+4.0+5.1+5.7
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+HCO=CH2F+CO 2.000000e+13 0.000 15.000
943. CF2 + HCO ⇔ CHF2 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-1.7+1.3+2.8
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+HCO=CHF2+CO 2.000000e+13 0.000 41.000
944. CF + O2 ⇔ CF:O + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.6+6.6
Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+O2=CFO+O 6.620000e+12 0.000 1.690
945. CF + H2O ⇔ CHF:O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.6+4.8+5.4
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+H2O=CHFO+H 2.000000e+13 0.000 17.000
946. CF + H ⇔ C + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+H=C+HF 8.000000e+13 0.000 1.160
947. CF + O ⇔ CO + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.6+7.7+7.7
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+O=CO+F 8.000000e+13 0.000 1.410
948. CF + OH ⇔ CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.6+7.7+7.7
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+OH=CO+HF 8.000000e+13 0.000 1.410
949. CF + HO2 → CF:O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+HO2=>CFO+OH 3.000000e+13 0.000 0.000
950. CF + CH3 → CH2:CF + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+CH3=>C2H2F+H 3.000000e+13 0.000 0.000
951. C2H3 + CF → C2HF + CH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CF=>C2HF+CH2 3.000000e+13 0.000 0.000
952. CF + CH2 → C2HF + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+CH2=>C2HF+H 3.000000e+13 0.000 0.000
953. CF + CH2* → C2HF + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+CH2*=>C2HF+H 3.000000e+13 0.000 0.000
954. CF + CH4 → CH2:CHF + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.5+5.2+5.6
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+CH4=>C2H3F+H 5.000000e+12 0.000 10.000
955. C2H4 + CF → C2H2 + CH2F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+CF=>C2H2+CH2F 1.000000e+13 0.000 0.000
956. CF + CH2O → CHF + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.3+5.8+6.1
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+CH2O=>CHF+HCO 1.000000e+13 0.000 8.000
957. CF + HCO → CHF + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+HCO=>CHF+CO 1.000000e+13 0.000 0.000
958. CHF:O ⇔ CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+7.0+9.6+10.8
Arrhenius(A=(2.48e+25,'s^-1'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHFO=CO+HF 2.480000e+25 -3.000 43.000
959. CF:O + F ⇔ CF2:O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFO+F=CF2O 1.000000e+12 0.000 0.000
960. CHF:O + H ⇔ CF:O + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.7+7.2+7.6
Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHFO+H=CFO+H2 1.100000e+08 1.770 3.000
961. CF2:O + H ⇔ CF:O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+2.9+4.5+5.4
MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2O+H=CFO+HF 2.400000e+07 1.880 35.900 DUPLICATE ! Library reaction: Unclassified CF2O+H=CFO+HF 1.200000e+10 0.830 22.300 DUPLICATE ! Library reaction: Unclassified CF2O+H=CFO+HF 5.500000e+08 1.420 18.900 DUPLICATE
964. CF2:O + H2O → CO2 + HF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7-2.1+0.4+1.8
Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2O+H2O=>CO2+HF+HF 7.400000e-03 3.840 25.100
965. CHF:O + O ⇔ CF:O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.3+6.5+6.6
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHFO+O=CFO+OH 9.000000e+12 0.000 3.080
966. CHF:O + OH ⇔ CF:O + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.0+7.2
Arrhenius(A=(1.72e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHFO+OH=CFO+H2O 1.720000e+09 1.180 -0.447
967. CF2:O + OH → CO2 + F + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3-0.0+1.9+3.0
Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2O+OH=>CO2+F+HF 2.700000e+03 2.380 21.000
968. CF:O + H2O2 ⇔ CHF:O + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.1+4.4+4.6
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFO+H2O2=CHFO+HO2 1.000000e+11 0.000 3.900
969. CH3 + CHF:O ⇔ CF:O + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.3+5.0+5.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CHFO=CFO+CH4 2.000000e+12 0.000 9.000
970. CH2F + CHF:O ⇔ CF:O + CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.3+5.0+5.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CHFO=CFO+CH3F 2.000000e+12 0.000 9.000
971. CHF2 + CHF:O ⇔ CF:O + CH2F2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.3+5.0+5.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+CHFO=CFO+CH2F2 2.000000e+12 0.000 9.000
972. CF3 + CHF:O ⇔ CF:O + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.3+5.0+5.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CHFO=CFO+CHF3 2.000000e+12 0.000 9.000
973. C2H3 + CHF:O ⇔ C2H4 + CF:O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.2+5.6+5.8
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CHFO=C2H4+CFO 2.000000e+12 0.000 5.000
974. CF:O + O ⇔ CO2 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFO+O=CO2+F 3.000000e+13 0.000 0.000
975. CF:O + OH ⇔ CO2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFO+OH=CO2+HF 3.000000e+13 0.000 0.000
976. CF:O + HO2 → CO2 + F + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFO+HO2=>CO2+F+OH 3.000000e+13 0.000 0.000
977. CF:O + CH3 ⇔ CH2CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFO+CH3=CH2CO+HF 2.700000e+13 0.000 0.000
978. CF:O + CH2F ⇔ CHFCO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFO+CH2F=CHFCO+HF 2.700000e+13 0.000 0.000
979. CF:O + CF:O ⇔ CF2:O + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.3+7.3+7.3
Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFO+CFO=CF2O+CO 2.230000e+13 0.000 0.318
980. CH3-CH2F ⇔ C2H4 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.8+0.3+4.7+6.9
Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CH2F=C2H4+HF 2.630000e+13 0.000 59.900
981. CH3-CHF2 ⇔ CH2:CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2+0.4+4.9+7.1
Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF2=C2H3F+HF 7.940000e+13 0.000 61.900
982. CH3-CF3 ⇔ CH2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.0-1.0+4.0+6.5
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF3=C2H2F2+HF 1.000000e+14 0.000 68.700
983. CH2F-CH2F ⇔ CH2:CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.1-0.3+4.2+6.5
Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2F=C2H3F+HF 2.500000e+13 0.000 62.900
984. CH2F-CHF2 ⇔ CHF:CHF[Z] + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.1-1.0+4.0+6.5
Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2=C2H2F2+HF 1.260000e+14 0.000 69.100
985. CH2F-CHF2 ⇔ CH2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.6-1.3+3.5+5.9
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2=C2H2F2+HF 1.000000e+13 0.000 65.400
986. CH2F-CF3 ⇔ CHF:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.5-2.0+3.1+5.7
Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF3=C2HF3+HF 2.630000e+13 0.000 70.700
987. CHF2-CHF2 ⇔ CHF:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0-1.9+3.2+5.7
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF2=C2HF3+HF 2.000000e+13 0.000 69.400
988. CHF2-CF3 ⇔ CF2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.7-2.0+3.2+5.8
Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF3=C2F4+HF 4.000000e+13 0.000 71.600
989. CH2F-CH2 + H ⇔ C2H4 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.4+7.2+7.0
Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+H=C2H4+HF 1.440000e+20 -2.120 1.730
990. CH3-CHF + H ⇔ C2H4 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.3+7.1+6.8
Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF+H=C2H4+HF 2.270000e+20 -2.210 1.950
991. CH2F-CHF + H ⇔ CH2:CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.1+6.7+6.4
Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+H=C2H3F+HF 2.060000e+23 -3.230 2.280
992. CHF2-CH2 + H ⇔ CH2:CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.7+7.6+7.5
Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CH2+H=C2H3F+HF 5.240000e+16 -0.933 0.880
993. CH3-CF2 + H ⇔ CH2:CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.5+7.4
Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF2+H=C2H3F+HF 2.090000e+16 -0.854 0.848
994. CHF2-CHF + H ⇔ CHF:CHF[Z] + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.0+6.7+6.5
Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF+H=C2H2F2+HF 1.860000e+20 -2.290 1.750
995. CHF2-CHF + H ⇔ CH2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.6+6.3+6.1
Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF+H=C2H2F2+HF 9.950000e+19 -2.340 1.780
996. CH2F-CF2 + H ⇔ CHF:CHF[Z] + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.8+6.5+6.3
Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+H=C2H2F2+HF 6.320000e+19 -2.210 1.630
997. CH2F-CF2 + H ⇔ CH2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.4+6.1+5.9
Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+H=C2H2F2+HF 3.360000e+19 -2.260 1.660
998. CF3-CH2 + H ⇔ CH2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.7+7.5+7.3
Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CH2+H=C2H2F2+HF 1.120000e+21 -2.270 2.240
999. CF3-CHF + H ⇔ CHF:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+6.9+6.6
Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CHF+H=C2HF3+HF 6.560000e+24 -3.570 4.225
1000. CHF2-CF2 + H ⇔ CHF:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.8+6.5+6.3
Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF2+H=C2HF3+HF 1.810000e+22 -2.920 3.070
1001. CF3-CF2 + H ⇔ CF2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.2+7.0+6.8
Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2+H=C2F4+HF 1.410000e+21 -2.400 3.630
1002. CH2F-CH2 + H ⇔ CH2F + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.5+7.6
Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+H=CH2F+CH3 3.800000e+11 0.635 0.633
1003. CH3-CHF + H ⇔ CH2F + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.4
Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF+H=CH2F+CH3 3.470000e+10 0.900 1.370
1004. CH2F-CHF + H ⇔ CH2F + CH2F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+H=CH2F+CH2F 1.790000e+14 -0.105 1.320
1005. CHF2-CH2 + H ⇔ CH3 + CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.7+7.1+7.4
Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CH2+H=CH3+CHF2 2.020000e+06 2.160 0.451
1006. CH3-CF2 + H ⇔ CH3 + CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.4+7.0+7.3
Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF2+H=CH3+CHF2 1.620000e+05 2.500 1.370
1007. CHF2-CHF + H ⇔ CH2F + CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.4+7.6+7.7
Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF+H=CH2F+CHF2 6.360000e+12 0.318 1.460
1008. CH2F-CF2 + H ⇔ CH2F + CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.5
Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+H=CH2F+CHF2 3.640000e+12 0.329 1.180
1009. CF3-CH2 + H ⇔ CF3 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+7.2+7.6+7.8
Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CH2+H=CF3+CH3 2.480000e+11 0.816 2.870
1010. CF3-CHF + H ⇔ CF3 + CH2F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.4+7.6+7.7
Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CHF+H=CF3+CH2F 4.280000e+16 -0.740 4.750
1011. CHF2-CF2 + H ⇔ CHF2 + CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.3+7.4+7.5
Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF2+H=CHF2+CHF2 3.250000e+15 -0.524 3.000
1012. CF3-CF2 + H ⇔ CF3 + CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.4+7.6+7.7
Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2+H=CF3+CHF2 4.370000e+16 -0.746 4.360
1013. CH2F-CH2 + H ⇔ CH3-CH2F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+1.8+0.9+0.1
Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+H=CH3-CH2F 1.190000e+35 -8.510 8.140
1014. CH3-CHF + H ⇔ CH3-CH2F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+3.7+2.6+1.7
Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF+H=CH3-CH2F 9.570000e+38 -9.240 7.360
1015. CH2F-CHF + H ⇔ CH2F-CH2F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+5.0+3.7+2.7
Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+H=CH2F-CH2F 1.560000e+45 -10.800 8.070
1016. CHF2-CH2 + H ⇔ CH3-CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+2.8+1.7+0.8
Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CH2+H=CH3-CHF2 2.960000e+37 -9.050 7.160
1017. CH3-CF2 + H ⇔ CH3-CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+4.2+3.0+2.1
Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF2+H=CH3-CHF2 3.110000e+40 -9.590 7.190
1018. CHF2-CHF + H ⇔ CH2F-CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+4.6+3.3+2.3
Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF+H=CH2F-CHF2 1.200000e+44 -10.600 7.520
1019. CH2F-CF2 + H ⇔ CH2F-CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+4.3+3.0+1.9
Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+H=CH2F-CHF2 2.740000e+43 -10.500 7.670
1020. CF3-CH2 + H ⇔ CH3-CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+5.7+4.5+3.5
Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CH2+H=CH3-CF3 7.270000e+42 -9.860 7.360
1021. CHF2-CF2 + H ⇔ CHF2-CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+6.2+5.0+3.9
Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF2+H=CHF2-CHF2 3.770000e+46 -10.800 8.980
1022. CF3-CF2 + H ⇔ CHF2-CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+7.8+6.2+5.0
Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2+H=CHF2-CF3 1.120000e+47 -10.800 4.100
1023. CH2F + CH3 ⇔ C2H4 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.1+6.9
Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH3=C2H4+HF 1.850000e+19 -1.860 1.870
1024. CH2F + CH2F ⇔ CH2:CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.9+6.6+6.4
Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH2F=C2H3F+HF 7.560000e+21 -2.790 2.590
1025. CH3 + CHF2 ⇔ CH2:CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.1
Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CHF2=C2H3F+HF 1.300000e+15 -0.586 0.634
1026. CH2F + CHF2 ⇔ CHF:CHF[Z] + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.7+6.5
Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CHF2=C2H2F2+HF 3.880000e+20 -2.350 2.888
1027. CH2F + CHF2 ⇔ CH2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.3+6.1
Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CHF2=C2H2F2+HF 2.230000e+20 -2.410 2.910
1028. CF3 + CH3 ⇔ CH2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.2+7.1
Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH3=C2H2F2+HF 5.530000e+19 -1.940 2.440
1029. CHF2 + CHF2 ⇔ CHF:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.6+6.5
Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+CHF2=C2HF3+HF 2.200000e+19 -1.950 4.100
1030. CF3 + CHF2 ⇔ CF2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.4+6.5+6.5
Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CHF2=C2F4+HF 7.000000e+16 -1.170 4.330
1031. CH2F + CH3 ⇔ CH3-CH2F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+5.4+4.6+4.0
Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH3=CH3-CH2F 1.570000e+31 -6.270 4.440
1032. CH2F + CH2F ⇔ CH2F-CH2F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.5+6.0+5.6
Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH2F=CH2F-CH2F 2.370000e+24 -3.790 2.290
1033. CH3 + CHF2 ⇔ CH3-CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+5.0+4.0+3.3
Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CHF2=CH3-CHF2 1.930000e+35 -7.690 5.760
1034. CH2F + CHF2 ⇔ CH2F-CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+6.4+5.4+4.6
Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CHF2=CH2F-CHF2 9.610000e+38 -8.360 6.940
1035. CF3 + CH3 ⇔ CH3-CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.2+5.4+4.8
Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH3=CH3-CF3 1.780000e+33 -6.640 5.020
1036. CHF2 + CHF2 ⇔ CHF2-CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.1+6.7+6.4
Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+CHF2=CHF2-CHF2 2.260000e+24 -3.500 3.360
1037. CF3 + CHF2 ⇔ CHF2-CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.0+6.6+6.2
Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CHF2=CHF2-CF3 2.610000e+26 -4.160 4.100
1038. CF3 + CF3 ⇔ CF3-CF3 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.1+7.0+6.2+5.0
log10(k(10 bar)/[mole,m,s]) +7.1+7.1+6.6+5.7
Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CF3(+M)=CF3-CF3(+M) 9.690e+10 0.770 0.000 LOW/ 2.120e+60 -12.510 5.910 / TROE/ 6.900e-02 260 880 0 /
1039. CH2F-CH2 + H ⇔ CH3-CHF + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.5+5.1+5.5
Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+H=CH3-CHF+H 1.870000e+01 3.100 0.137
1040. CHF2-CH2 + H ⇔ CH3-CF2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.2+5.0+5.5
Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CH2+H=CH3-CF2+H 1.590000e-03 4.350 0.157
1041. CH2F-CF2 + H ⇔ CHF2-CHF + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.0+4.8+5.3
Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+H=CHF2-CHF+H 6.400000e-01 3.530 1.830
1042. CF3-CF3 + H ⇔ CF3-CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+2.4+4.6+5.7
Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF3+H=CF3-CF2+HF 1.000000e+15 0.000 30.000
1043. CH2* + CH3F ⇔ C2H4 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2*+CH3F=C2H4+HF 3.000000e+13 0.000 0.000
1044. CH2* + CH2F2 ⇔ CH2:CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2*+CH2F2=C2H3F+HF 2.000000e+13 0.000 0.000
1045. CH2* + CHF3 ⇔ CH2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2*+CHF3=C2H2F2+HF 1.000000e+13 0.000 0.000
1046. CF4 + CH2* ⇔ CHF:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+0.8+3.1+4.2
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF4+CH2*=C2HF3+HF 4.000000e+13 0.000 31.000
1047. CH4 + CHF ⇔ C2H4 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.3+5.4+6.0
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH4+CHF=C2H4+HF 4.000000e+13 0.000 15.000
1048. CH3F + CHF ⇔ CH2:CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+4.2+5.3+5.8
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3F+CHF=C2H3F+HF 3.000000e+13 0.000 15.000
1049. CH2F2 + CHF ⇔ CH2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.7+4.8+5.4
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F2+CHF=C2H2F2+HF 1.000000e+13 0.000 15.000
1050. CH2F2 + CHF ⇔ CHF:CHF[Z] + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.7+4.8+5.4
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F2+CHF=C2H2F2+HF 1.000000e+13 0.000 15.000
1051. CHF + CHF3 ⇔ CHF:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.7+4.8+5.4
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+CHF3=C2HF3+HF 1.000000e+13 0.000 15.000
1052. CF4 + CHF ⇔ CF2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+0.8+3.1+4.2
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF4+CHF=C2F4+HF 4.000000e+13 0.000 31.000
1053. CF2 + CH4 ⇔ CH2:CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.3-1.4+1.6+3.1
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CH4=C2H3F+HF 4.000000e+13 0.000 41.000
1054. CF2 + CH3F ⇔ CH2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7-1.8+1.2+2.7
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CH3F=C2H2F2+HF 1.500000e+13 0.000 41.000
1055. CF2 + CH3F ⇔ CHF:CHF[Z] + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7-1.8+1.2+2.7
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CH3F=C2H2F2+HF 1.500000e+13 0.000 41.000
1056. CF2 + CH2F2 ⇔ CHF:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-1.7+1.3+2.8
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CH2F2=C2HF3+HF 2.000000e+13 0.000 41.000
1057. CF2 + CHF3 ⇔ CF2:CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9-2.0+1.0+2.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CHF3=C2F4+HF 1.000000e+13 0.000 41.000
1058. CF2 + CF4 → CF3-CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-3.5+0.2+2.0
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CF4=>CF3-CF3 4.000000e+13 0.000 51.000
1059. CH2F + CH3 ⇔ CH4 + CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.7+7.0+7.1
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH3=CH4+CHF 3.000000e+13 0.000 3.400
1060. CH2F + CH2F ⇔ CH3F + CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.4+6.8+7.0
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH2F=CH3F+CHF 3.000000e+13 0.000 4.800
1061. CH2F + CHF2 ⇔ CH2F2 + CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.0+6.4+6.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CHF2=CH2F2+CHF 1.000000e+13 0.000 4.400
1062. CF3 + CH2F ⇔ CHF + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+6.8+7.0
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH2F=CHF+CHF3 3.000000e+13 0.000 4.600
1063. CH3 + CHF2 ⇔ CF2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.3+7.3
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CHF2=CF2+CH4 2.500000e+13 0.000 0.800
1064. CH2F + CHF2 ⇔ CF2 + CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.0+7.2+7.2
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CHF2=CF2+CH3F 3.000000e+13 0.000 2.200
1065. CHF2 + CHF2 ⇔ CF2 + CH2F2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+CHF2=CF2+CH2F2 3.000000e+13 0.000 1.600
1066. CF3 + CHF2 ⇔ CF2 + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.3
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CHF2=CF2+CHF3 3.000000e+13 0.000 2.000
1067. CH3-CH2F + H ⇔ CH2F-CH2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.6+6.5+7.0
Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CH2F+H=CH2F-CH2+H2 5.500000e+08 1.600 9.100
1068. CH3-CH2F + O ⇔ CH2F-CH2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.9+6.7+7.1
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CH2F+O=CH2F-CH2+OH 2.900000e+08 1.600 6.100
1069. CH3-CH2F + OH ⇔ CH2F-CH2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.3+6.7+6.9
Arrhenius(A=(5.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CH2F+OH=CH2F-CH2+H2O 5.500000e+07 1.600 1.093
1070. CH3-CH2F + H ⇔ CH3-CHF + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.3+6.3+6.8
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CH2F+H=CH3-CHF+H2 3.300000e+08 1.600 9.100
1071. CH3-CH2F + O ⇔ CH3-CHF + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.7+6.4+6.8
Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CH2F+O=CH3-CHF+OH 1.600000e+08 1.600 6.100
1072. CH3-CH2F + OH ⇔ CH3-CHF + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.1+6.4+6.7
Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CH2F+OH=CH3-CHF+H2O 3.300000e+07 1.600 1.093
1073. CH3-CHF2 + H ⇔ CHF2-CH2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.9+5.9+6.4
Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF2+H=CHF2-CH2+H2 1.500000e+08 1.600 9.600
1074. CH3-CHF2 + O ⇔ CHF2-CH2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.2+7.0+7.4
Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF2+O=CHF2-CH2+OH 7.500000e+08 1.600 6.600
1075. CH3-CHF2 + OH ⇔ CHF2-CH2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.7+6.1+6.3
Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF2+OH=CHF2-CH2+H2O 1.540000e+07 1.600 1.132
1076. CH3-CHF2 + H ⇔ CH3-CF2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.4+5.4+5.9
Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF2+H=CH3-CF2+H2 4.400000e+07 1.600 9.300
1077. CH3-CHF2 + O ⇔ CH3-CF2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.8+5.5+5.9
Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF2+O=CH3-CF2+OH 2.200000e+07 1.600 6.300
1078. CH3-CHF2 + OH ⇔ CH3-CF2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.2+5.5+5.8
Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF2+OH=CH3-CF2+H2O 4.400000e+06 1.600 1.332
1079. CH3-CF3 + H ⇔ CF3-CH2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+5.1+6.2+6.8
Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF3+H=CF3-CH2+H2 4.000000e+10 1.100 12.700
1080. CH3-CF3 + O ⇔ CF3-CH2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+5.5+6.4+6.9
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF3+O=CF3-CH2+OH 2.000000e+10 1.100 9.700
1081. CH3-CF3 + OH ⇔ CF3-CH2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.9+6.4+6.7
Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF3+OH=CF3-CH2+H2O 4.080000e+09 1.100 4.670
1082. CH2F-CH2F + H ⇔ CH2F-CHF + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.8+6.8+7.3
Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2F+H=CH2F-CHF+H2 6.000000e+08 1.700 9.600
1083. CH2F-CH2F + O ⇔ CH2F-CHF + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.1+6.9+7.4
Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2F+O=CH2F-CHF+OH 3.000000e+08 1.700 6.600
1084. CH2F-CH2F + OH ⇔ CH2F-CHF + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.5+7.0+7.2
Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2F+OH=CH2F-CHF+H2O 6.160000e+07 1.700 1.610
1085. CH2F-CHF2 + H ⇔ CHF2-CHF + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+5.3+6.3+6.8
Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2+H=CHF2-CHF+H2 2.000000e+08 1.700 9.800
1086. CH2F-CHF2 + O ⇔ CHF2-CHF + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.6+6.4+6.9
Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2+O=CHF2-CHF+OH 1.000000e+08 1.700 6.800
1087. CH2F-CHF2 + OH ⇔ CHF2-CHF + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.0+6.4+6.7
Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2+OH=CHF2-CHF+H2O 2.050000e+07 1.700 1.800
1088. CH2F-CHF2 + H ⇔ CH2F-CF2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.7+5.8+6.4
Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2+H=CH2F-CF2+H2 1.000000e+08 1.700 11.000
1089. CH2F-CHF2 + O ⇔ CH2F-CF2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+5.1+5.9+6.4
Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2+O=CH2F-CF2+OH 5.000000e+07 1.700 8.000
1090. CH2F-CHF2 + OH ⇔ CH2F-CF2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.5+6.0+6.3
Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2+OH=CH2F-CF2+H2O 1.060000e+07 1.700 3.000
1091. CH2F-CF3 + H ⇔ CF3-CHF + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+5.1+6.2+6.8
Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF3+H=CF3-CHF+H2 2.000000e+08 1.700 10.500
1092. CH2F-CF3 + O ⇔ CF3-CHF + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.5+6.3+6.8
Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF3+O=CF3-CHF+OH 1.000000e+08 1.700 7.500
1093. CH2F-CF3 + OH ⇔ CF3-CHF + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.9+6.4+6.7
Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF3+OH=CF3-CHF+H2O 2.100000e+07 1.700 2.524
1094. CHF2-CHF2 + H ⇔ CHF2-CF2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.1+5.7
Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF2+H=CHF2-CF2+H2 1.600000e+07 1.700 10.600
1095. CHF2-CHF2 + O ⇔ CHF2-CF2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.3+6.2+6.7
Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF2+O=CHF2-CF2+OH 8.000000e+07 1.700 7.600
1096. CHF2-CHF2 + OH ⇔ CHF2-CF2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.7+6.2+6.5
Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF2+OH=CHF2-CF2+H2O 1.600000e+07 1.700 2.643
1097. CHF2-CF3 + H ⇔ CF3-CF2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.7+4.7+5.3
Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF3+H=CF3-CF2+H2 1.400000e+07 1.600 10.200
1098. CHF2-CF3 + O ⇔ CF3-CF2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+5.1+5.9+6.3
Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF3+O=CF3-CF2+OH 7.000000e+07 1.600 7.200
1099. CHF2-CF3 + OH ⇔ CF3-CF2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+5.9+6.2
Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF3+OH=CF3-CF2+H2O 1.400000e+07 1.600 2.246
1100. CH3-CHF + H2O2 ⇔ CH3-CH2F + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+3.7+3.8+3.8
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF+H2O2=CH3-CH2F+HO2 9.000000e+09 0.000 1.000
1101. CH3-CF2 + H2O2 ⇔ CH3-CHF2 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+3.7+3.8+3.8
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF2+H2O2=CH3-CHF2+HO2 9.000000e+09 0.000 1.000
1102. CH2F-CH2 + H2O2 ⇔ CH3-CH2F + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+3.7+3.8+3.8
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+H2O2=CH3-CH2F+HO2 9.000000e+09 0.000 1.000
1103. CH2F-CHF + H2O2 ⇔ CH2F-CH2F + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+3.7+3.8+3.8
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+H2O2=CH2F-CH2F+HO2 9.000000e+09 0.000 1.000
1104. CH2F-CF2 + H2O2 ⇔ CH2F-CHF2 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+3.7+3.8+3.8
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+H2O2=CH2F-CHF2+HO2 9.000000e+09 0.000 1.000
1105. CHF2-CH2 + H2O2 ⇔ CH3-CHF2 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+3.7+3.8+3.8
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CH2+H2O2=CH3-CHF2+HO2 9.000000e+09 0.000 1.000
1106. CHF2-CHF + H2O2 ⇔ CH2F-CHF2 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+3.7+3.8+3.8
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF+H2O2=CH2F-CHF2+HO2 9.000000e+09 0.000 1.000
1107. CHF2-CF2 + H2O2 ⇔ CHF2-CHF2 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+3.7+3.8+3.8
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF2+H2O2=CHF2-CHF2+HO2 9.000000e+09 0.000 1.000
1108. CF3-CH2 + H2O2 ⇔ CH3-CF3 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+3.7+3.8+3.8
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CH2+H2O2=CH3-CF3+HO2 9.000000e+09 0.000 1.000
1109. CF3-CHF + H2O2 ⇔ CH2F-CF3 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+3.7+3.8+3.8
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CHF+H2O2=CH2F-CF3+HO2 9.000000e+09 0.000 1.000
1110. CF3-CF2 + H2O2 ⇔ CHF2-CF3 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+3.7+3.8+3.8
Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2+H2O2=CHF2-CF3+HO2 9.000000e+09 0.000 1.000
1111. CH3 + CH3-CH2F ⇔ CH2F-CH2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.4+3.3+3.8
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3-CH2F=CH2F-CH2+CH4 2.000000e+11 0.000 13.400
1112. C2H3 + CH3-CH2F ⇔ C2H4 + CH2F-CH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.1+3.8+4.2
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3-CH2F=C2H4+CH2F-CH2 2.000000e+11 0.000 10.000
1113. CH3 + CH3-CH2F ⇔ CH3-CHF + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.0+3.7+4.1
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3-CH2F=CH3-CHF+CH4 1.500000e+11 0.000 10.000
1114. C2H3 + CH3-CH2F ⇔ C2H4 + CH3-CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.2+4.4
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3-CH2F=C2H4+CH3-CHF 1.500000e+11 0.000 7.000
1115. CH3 + CH3-CHF2 ⇔ CH4 + CHF2-CH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+2.7+3.6+4.0
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3-CHF2=CH4+CHF2-CH2 2.000000e+11 0.000 12.000
1116. C2H3 + CH3-CHF2 ⇔ C2H4 + CHF2-CH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.3+4.0+4.3
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3-CHF2=C2H4+CHF2-CH2 2.000000e+11 0.000 9.000
1117. CH3 + CH3-CHF2 ⇔ CH3-CF2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+2.7+3.4+3.8
Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3-CHF2=CH3-CF2+CH4 8.000000e+10 0.000 10.000
1118. C2H3 + CH3-CHF2 ⇔ C2H4 + CH3-CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+3.9+4.1
Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3-CHF2=C2H4+CH3-CF2 8.000000e+10 0.000 7.000
1119. CH3 + CH3-CF3 ⇔ CF3-CH2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+2.7+3.6+4.0
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3-CF3=CF3-CH2+CH4 2.000000e+11 0.000 12.000
1120. C2H3 + CH3-CF3 ⇔ C2H4 + CF3-CH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.3+4.0+4.3
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3-CF3=C2H4+CF3-CH2 2.000000e+11 0.000 9.000
1121. CH2F-CH2F + CH3 ⇔ CH2F-CHF + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.2+4.0+4.3
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2F+CH3=CH2F-CHF+CH4 3.000000e+11 0.000 10.400
1122. C2H3 + CH2F-CH2F ⇔ C2H4 + CH2F-CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.5+4.7
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH2F-CH2F=C2H4+CH2F-CHF 3.000000e+11 0.000 7.000
1123. CH2F-CHF2 + CH3 ⇔ CH4 + CHF2-CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.1+3.8+4.2
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2+CH3=CH4+CHF2-CHF 2.000000e+11 0.000 10.000
1124. C2H3 + CH2F-CHF2 ⇔ C2H4 + CHF2-CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.8+4.3+4.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH2F-CHF2=C2H4+CHF2-CHF 2.000000e+11 0.000 7.000
1125. CH2F-CHF2 + CH3 ⇔ CH2F-CF2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+2.9+3.6+4.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2+CH3=CH2F-CF2+CH4 1.000000e+11 0.000 9.600
1126. C2H3 + CH2F-CHF2 ⇔ C2H4 + CH2F-CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.5+4.0+4.2
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH2F-CHF2=C2H4+CH2F-CF2 1.000000e+11 0.000 7.000
1127. CH2F-CF3 + CH3 ⇔ CF3-CHF + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.1+3.8+4.2
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF3+CH3=CF3-CHF+CH4 2.000000e+11 0.000 10.000
1128. C2H3 + CH2F-CF3 ⇔ C2H4 + CF3-CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.8+4.3+4.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH2F-CF3=C2H4+CF3-CHF 2.000000e+11 0.000 7.000
1129. CH3 + CHF2-CHF2 ⇔ CH4 + CHF2-CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.3+4.0+4.4
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CHF2-CHF2=CH4+CHF2-CF2 3.000000e+11 0.000 10.000
1130. C2H3 + CHF2-CHF2 ⇔ C2H4 + CHF2-CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.5+4.7
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CHF2-CHF2=C2H4+CHF2-CF2 3.000000e+11 0.000 7.000
1131. CH3 + CHF2-CF3 ⇔ CF3-CF2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+2.7+3.4+3.7
Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CHF2-CF3=CF3-CF2+CH4 5.700000e+10 0.000 9.500
1132. C2H3 + CHF2-CF3 ⇔ C2H4 + CF3-CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.2+3.8+4.0
Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CHF2-CF3=C2H4+CF3-CF2 6.000000e+10 0.000 7.000
1133. C2H5 + CHF2-CF3 ⇔ C2H6 + CF3-CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.2+3.0+3.5
Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5+CHF2-CF3=C2H6+CF3-CF2 5.700000e+10 0.000 11.800
1134. C2H4OH + CHF2-CF3 ⇔ C2H5OH + CF3-CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+2.4+3.2+3.6
Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4OH+CHF2-CF3=C2H5OH+CF3-CF2 5.700000e+10 0.000 10.600
1135. CH3CHOH + CHF2-CF3 ⇔ C2H5OH + CF3-CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+1.3+2.4+3.0
Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+CHF2-CF3=C2H5OH+CF3-CF2 5.700000e+10 0.000 15.900
1136. CH3CH2O + CHF2-CF3 ⇔ C2H5OH + CF3-CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+2.8+3.5+3.8
Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+CHF2-CF3=C2H5OH+CF3-CF2 5.700000e+10 0.000 8.900
1137. CH2F + CH3-CH2F ⇔ CH2F-CH2 + CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.5+3.4+3.9
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH3-CH2F=CH2F-CH2+CH3F 2.000000e+11 0.000 13.000
1138. CH2F + CH3-CH2F ⇔ CH3-CHF + CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.0+3.7+4.1
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH3-CH2F=CH3-CHF+CH3F 1.500000e+11 0.000 10.000
1139. CH2F + CH3-CHF2 ⇔ CH3F + CHF2-CH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+2.7+3.6+4.0
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH3-CHF2=CH3F+CHF2-CH2 2.000000e+11 0.000 12.000
1140. CH2F + CH3-CHF2 ⇔ CH3-CF2 + CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+2.7+3.4+3.8
Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH3-CHF2=CH3-CF2+CH3F 8.000000e+10 0.000 10.000
1141. CH2F + CH3-CF3 ⇔ CF3-CH2 + CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+2.7+3.6+4.0
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH3-CF3=CF3-CH2+CH3F 2.000000e+11 0.000 12.000
1142. CH2F + CH2F-CH2F ⇔ CH2F-CHF + CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.3+4.0+4.4
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH2F-CH2F=CH2F-CHF+CH3F 3.000000e+11 0.000 10.000
1143. CH2F + CH2F-CHF2 ⇔ CH3F + CHF2-CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.1+3.8+4.2
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH2F-CHF2=CH3F+CHF2-CHF 2.000000e+11 0.000 10.000
1144. CH2F + CH2F-CHF2 ⇔ CH2F-CF2 + CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+2.8+3.5+3.9
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH2F-CHF2=CH2F-CF2+CH3F 1.000000e+11 0.000 10.000
1145. CH2F + CH2F-CF3 ⇔ CF3-CHF + CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.1+3.8+4.2
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CH2F-CF3=CF3-CHF+CH3F 2.000000e+11 0.000 10.000
1146. CH2F + CHF2-CHF2 ⇔ CH3F + CHF2-CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.1+3.9+4.3
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CHF2-CHF2=CH3F+CHF2-CF2 3.000000e+11 0.000 11.000
1147. CH2F + CHF2-CF3 ⇔ CF3-CF2 + CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.1+3.8+4.2
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CHF2-CF3=CF3-CF2+CH3F 2.000000e+11 0.000 10.000
1148. CH3-CH2F + CHF2 ⇔ CH2F-CH2 + CH2F2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.5+3.4+3.9
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CH2F+CHF2=CH2F-CH2+CH2F2 2.000000e+11 0.000 13.000
1149. CH3-CH2F + CHF2 ⇔ CH2F2 + CH3-CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.0+3.7+4.1
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CH2F+CHF2=CH2F2+CH3-CHF 1.500000e+11 0.000 10.000
1150. CH3-CHF2 + CHF2 ⇔ CH2F2 + CHF2-CH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+2.7+3.6+4.0
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF2+CHF2=CH2F2+CHF2-CH2 2.000000e+11 0.000 12.000
1151. CH3-CHF2 + CHF2 ⇔ CH2F2 + CH3-CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+2.7+3.4+3.8
Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF2+CHF2=CH2F2+CH3-CF2 8.000000e+10 0.000 10.000
1152. CH3-CF3 + CHF2 ⇔ CF3-CH2 + CH2F2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+2.7+3.6+4.0
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF3+CHF2=CF3-CH2+CH2F2 2.000000e+11 0.000 12.000
1153. CH2F-CH2F + CHF2 ⇔ CH2F-CHF + CH2F2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.3+4.0+4.4
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2F+CHF2=CH2F-CHF+CH2F2 3.000000e+11 0.000 10.000
1154. CH2F-CHF2 + CHF2 ⇔ CH2F2 + CHF2-CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.1+3.8+4.2
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2+CHF2=CH2F2+CHF2-CHF 2.000000e+11 0.000 10.000
1155. CH2F-CHF2 + CHF2 ⇔ CH2F-CF2 + CH2F2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+2.8+3.5+3.9
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2+CHF2=CH2F-CF2+CH2F2 1.000000e+11 0.000 10.000
1156. CH2F-CF3 + CHF2 ⇔ CF3-CHF + CH2F2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.1+3.8+4.2
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF3+CHF2=CF3-CHF+CH2F2 2.000000e+11 0.000 10.000
1157. CHF2 + CHF2-CHF2 ⇔ CH2F2 + CHF2-CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.3+4.0+4.4
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+CHF2-CHF2=CH2F2+CHF2-CF2 3.000000e+11 0.000 10.000
1158. CHF2 + CHF2-CF3 ⇔ CF3-CF2 + CH2F2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.1+3.8+4.2
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2+CHF2-CF3=CF3-CF2+CH2F2 2.000000e+11 0.000 10.000
1159. CF3 + CH3-CH2F ⇔ CH2F-CH2 + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+4.8+5.1
Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH3-CH2F=CH2F-CH2+CHF3 9.500000e+11 0.000 8.200
1160. CF3 + CH3-CH2F ⇔ CH3-CHF + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+4.8+5.1
Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH3-CH2F=CH3-CHF+CHF3 9.500000e+11 0.000 8.200
1161. CF3 + CH3-CHF2 ⇔ CHF2-CH2 + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+2.9+3.5+3.7
Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH3-CHF2=CHF2-CH2+CHF3 3.100000e+10 0.000 7.100
1162. CF3 + CH3-CHF2 ⇔ CH3-CF2 + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+2.9+3.5+3.7
Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH3-CHF2=CH3-CF2+CHF3 3.100000e+10 0.000 7.100
1163. CF3 + CH3-CF3 ⇔ CF3-CH2 + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.2+4.2+4.7
Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH3-CF3=CF3-CH2+CHF3 1.450000e+12 0.000 13.500
1164. CF3 + CH2F-CH2F ⇔ CH2F-CHF + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.0+4.6+4.9
Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH2F-CH2F=CH2F-CHF+CHF3 5.000000e+11 0.000 7.600
1165. CF3 + CH2F-CHF2 ⇔ CHF2-CHF + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.9+4.4+4.7
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH2F-CHF2=CHF2-CHF+CHF3 3.000000e+11 0.000 7.200
1166. CF3 + CH2F-CHF2 ⇔ CH2F-CF2 + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.6+4.1+4.4
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH2F-CHF2=CH2F-CF2+CHF3 2.000000e+11 0.000 8.000
1167. CF3 + CH2F-CF3 ⇔ CF3-CHF + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.1+4.5+4.8
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH2F-CF3=CF3-CHF+CHF3 3.000000e+11 0.000 6.400
1168. CF3 + CHF2-CHF2 ⇔ CHF2-CF2 + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.2+4.0+4.5
Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CHF2-CHF2=CHF2-CF2+CHF3 5.700000e+11 0.000 11.900
1169. CF3 + CHF2-CF3 ⇔ CF3-CF2 + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.9+3.7+4.0
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CHF2-CF3=CF3-CF2+CHF3 1.400000e+11 0.000 10.100
1170. CH3-CHF + O2 ⇔ CH2:CHF + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+4.7+4.3+4.0
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF+O2=C2H3F+HO2 2.560000e+19 -2.770 1.977
1171. CH3-CF2 + O2 ⇔ CH2:CF2 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+4.7+4.3+4.0
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF2+O2=C2H2F2+HO2 2.560000e+19 -2.770 1.977
1172. CH2F-CH2 + O2 ⇔ CH2:CHF + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+4.7+4.3+4.0
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+O2=C2H3F+HO2 2.560000e+19 -2.770 1.977
1173. CH2F-CHF + O2 ⇔ CHF:CHF[Z] + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+4.7+4.3+4.0
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+O2=C2H2F2+HO2 2.560000e+19 -2.770 1.977
1174. CH2F-CF2 + O2 ⇔ CHF:CF2 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+4.7+4.3+4.0
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+O2=C2HF3+HO2 2.560000e+19 -2.770 1.977
1175. CHF2-CH2 + O2 ⇔ CH2:CF2 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+4.7+4.3+4.0
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CH2+O2=C2H2F2+HO2 2.560000e+19 -2.770 1.977
1176. CHF2-CHF + O2 ⇔ CHF:CF2 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+4.7+4.3+4.0
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF+O2=C2HF3+HO2 2.560000e+19 -2.770 1.977
1177. CHF2-CF2 + O2 ⇔ CF2:CF2 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+4.7+4.3+4.0
Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF2+O2=C2F4+HO2 2.560000e+19 -2.770 1.977
1178. CF3-CH2 + O2 → CF3 + CH2O + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1-2.5+0.7+2.3
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CH2+O2=>CF3+CH2O+O 1.300000e+13 0.000 44.000
1179. CF3-CHF + O2 → CF3 + CHF:O + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+2.1+3.8+4.6
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CHF+O2=>CF3+CHFO+O 1.300000e+13 0.000 23.000
1180. CF3-CF2 + O2 → CF2:O + CF3 + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+2.1+3.8+4.6
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2+O2=>CF2O+CF3+O 1.300000e+13 0.000 23.000
1181. CH2F-CH2 + O ⇔ CH2CO + H + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+O=CH2CO+H+HF 6.600000e+13 0.000 0.000
1182. CHF2-CH2 + O ⇔ CHFCO + H + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CH2+O=CHFCO+H+HF 6.600000e+13 0.000 0.000
1183. CF3-CH2 + O ⇔ CF2CO + H + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CH2+O=CF2CO+H+HF 6.600000e+13 0.000 0.000
1184. CH3-CHF + O ⇔ CH2CO + H + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF+O=CH2CO+H+HF 4.400000e+13 0.000 0.000
1185. CH2F-CHF + O ⇔ CHFCO + H + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+O=CHFCO+H+HF 4.400000e+13 0.000 0.000
1186. CHF2-CHF + O ⇔ CF2CO + H + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF+O=CF2CO+H+HF 4.400000e+13 0.000 0.000
1187. CF3-CHF + O → CF3 + CF:O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CHF+O=>CF3+CFO+H 4.400000e+13 0.000 0.000
1188. CH3-CF2 + O ⇔ CH2CO + F + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF2+O=CH2CO+F+HF 2.200000e+13 0.000 0.000
1189. CH2F-CF2 + O ⇔ CHFCO + F + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+O=CHFCO+F+HF 2.200000e+13 0.000 0.000
1190. CHF2-CF2 + O ⇔ CF2CO + F + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF2+O=CF2CO+F+HF 2.200000e+13 0.000 0.000
1191. CF3-CF2 + O → CF3 + CF:O + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2+O=>CF3+CFO+F 2.200000e+13 0.000 0.000
1192. CH2F-CH2 + O ⇔ CH2F + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+O=CH2F+CH2O 3.300000e+13 0.000 0.000
1193. CHF2-CH2 + O ⇔ CH2O + CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CH2+O=CH2O+CHF2 3.300000e+13 0.000 0.000
1194. CF3-CH2 + O ⇔ CF3 + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CH2+O=CF3+CH2O 3.300000e+13 0.000 0.000
1195. CH3-CHF + O ⇔ CH3 + CHF:O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF+O=CH3+CHFO 2.200000e+13 0.000 0.000
1196. CH2F-CHF + O ⇔ CH2F + CHF:O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+O=CH2F+CHFO 2.200000e+13 0.000 0.000
1197. CHF2-CHF + O ⇔ CHF2 + CHF:O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF+O=CHF2+CHFO 2.200000e+13 0.000 0.000
1198. CF3-CHF + O ⇔ CF3 + CHF:O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CHF+O=CF3+CHFO 2.200000e+13 0.000 0.000
1199. CH3-CF2 + O ⇔ CF2:O + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF2+O=CF2O+CH3 1.100000e+13 0.000 0.000
1200. CH2F-CF2 + O ⇔ CF2:O + CH2F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+O=CF2O+CH2F 1.100000e+13 0.000 0.000
1201. CHF2-CF2 + O ⇔ CF2:O + CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF2+O=CF2O+CHF2 1.100000e+13 0.000 0.000
1202. CF3-CF2 + O ⇔ CF2:O + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2+O=CF2O+CF3 1.100000e+13 0.000 0.000
1203. CH2F-CH2 + OH → CH2CO + H2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+OH=>CH2CO+H2+HF 6.600000e+13 0.000 0.000
1204. CHF2-CH2 + OH → CHFCO + H2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CH2+OH=>CHFCO+H2+HF 6.600000e+13 0.000 0.000
1205. CF3-CH2 + OH → CF2CO + H2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CH2+OH=>CF2CO+H2+HF 6.600000e+13 0.000 0.000
1206. CH3-CHF + OH → CH2CO + H2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF+OH=>CH2CO+H2+HF 4.400000e+13 0.000 0.000
1207. CH2F-CHF + OH → CH2CO + HF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+OH=>CH2CO+HF+HF 4.400000e+13 0.000 0.000
1208. CHF2-CHF + OH → CHFCO + HF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF+OH=>CHFCO+HF+HF 4.400000e+13 0.000 0.000
1209. CF3-CHF + OH → CF2CO + HF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CHF+OH=>CF2CO+HF+HF 4.400000e+13 0.000 0.000
1210. CH3-CF2 + OH → CH2CO + HF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF2+OH=>CH2CO+HF+HF 2.200000e+13 0.000 0.000
1211. CH2F-CF2 + OH → CHFCO + HF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+OH=>CHFCO+HF+HF 2.200000e+13 0.000 0.000
1212. CHF2-CF2 + OH → CF2CO + HF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF2+OH=>CF2CO+HF+HF 2.200000e+13 0.000 0.000
1213. CF3-CF2 + OH → CF3 + CF:O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2+OH=>CF3+CFO+HF 2.200000e+13 0.000 0.000
1214. CH2F-CH2 + OH ⇔ CH2:CHF + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.2+7.4+7.5
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+OH=C2H3F+H2O 6.600000e+13 0.000 3.000
1215. CHF2-CH2 + OH ⇔ CH2:CF2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+7.0+7.2+7.3
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CH2+OH=C2H2F2+H2O 4.400000e+13 0.000 3.000
1216. CH3-CHF + OH ⇔ CH2:CHF + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.2+7.4+7.5
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF+OH=C2H3F+H2O 6.600000e+13 0.000 3.000
1217. CH2F-CHF + OH ⇔ CHF:CHF[Z] + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+7.0+7.2+7.3
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+OH=C2H2F2+H2O 4.400000e+13 0.000 3.000
1218. CHF2-CHF + OH ⇔ CHF:CF2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.7+6.9+7.0
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF+OH=C2HF3+H2O 2.200000e+13 0.000 3.000
1219. CH3-CF2 + OH ⇔ CH2:CF2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.2+7.4+7.5
Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF2+OH=C2H2F2+H2O 6.600000e+13 0.000 3.000
1220. CH2F-CF2 + OH ⇔ CHF:CF2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+7.0+7.2+7.3
Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+OH=C2HF3+H2O 4.400000e+13 0.000 3.000
1221. CHF2-CF2 + OH ⇔ CF2:CF2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.7+6.9+7.0
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF2+OH=C2F4+H2O 2.200000e+13 0.000 3.000
1222. CH2F-CH2 + CH3 ⇔ CH2:CHF + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.6+5.5+5.5
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+CH3=C2H3F+CH4 1.300000e+13 -0.500 0.000
1223. CH3 + CHF2-CH2 ⇔ CH2:CF2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.3+5.2+5.2
Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CHF2-CH2=C2H2F2+CH4 6.500000e+12 -0.500 0.000
1224. CH3 + CH3-CHF ⇔ CH2:CHF + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.8+5.7+5.6
Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3-CHF=C2H3F+CH4 1.950000e+13 -0.500 0.000
1225. CH2F-CHF + CH3 ⇔ CH4 + CHF:CHF[Z] Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.6+5.5+5.5
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+CH3=CH4+C2H2F2 1.300000e+13 -0.500 0.000
1226. CH3 + CHF2-CHF ⇔ CH4 + CHF:CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.3+5.2+5.2
Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CHF2-CHF=CH4+C2HF3 6.500000e+12 -0.500 0.000
1227. CH3 + CH3-CF2 ⇔ CH2:CF2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.8+5.7+5.6
Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3-CF2=C2H2F2+CH4 1.950000e+13 -0.500 0.000
1228. CH2F-CF2 + CH3 ⇔ CH4 + CHF:CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.6+5.5+5.5
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+CH3=CH4+C2HF3 1.300000e+13 -0.500 0.000
1229. CH3 + CHF2-CF2 ⇔ CF2:CF2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.3+5.2+5.2
Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CHF2-CF2=C2F4+CH4 6.500000e+12 -0.500 0.000
1230. CH3-CHF + HO2 → CH3 + CHF:O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF+HO2=>CH3+CHFO+OH 3.000000e+13 0.000 0.000
1231. CH3-CF2 + HO2 → CF2:O + CH3 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF2+HO2=>CF2O+CH3+OH 3.000000e+13 0.000 0.000
1232. CH2F-CH2 + HO2 → CH2F + CH2O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+HO2=>CH2F+CH2O+OH 3.000000e+13 0.000 0.000
1233. CH2F-CHF + HO2 → CH2F + CHF:O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+HO2=>CH2F+CHFO+OH 3.000000e+13 0.000 0.000
1234. CH2F-CF2 + HO2 → CF2:O + CH2F + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+HO2=>CF2O+CH2F+OH 3.000000e+13 0.000 0.000
1235. CHF2-CH2 + HO2 → CH2O + CHF2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CH2+HO2=>CH2O+CHF2+OH 3.000000e+13 0.000 0.000
1236. CHF2-CHF + HO2 → CHF2 + CHF:O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF+HO2=>CHF2+CHFO+OH 3.000000e+13 0.000 0.000
1237. CHF2-CF2 + HO2 → CF2:O + CHF2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF2+HO2=>CF2O+CHF2+OH 3.000000e+13 0.000 0.000
1238. CF3-CH2 + HO2 → CF3 + CH2O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CH2+HO2=>CF3+CH2O+OH 3.000000e+13 0.000 0.000
1239. CF3-CHF + HO2 → CF3 + CHF:O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CHF+HO2=>CF3+CHFO+OH 3.000000e+13 0.000 0.000
1240. CF3-CF2 + HO2 → CF2:O + CF3 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2+HO2=>CF2O+CF3+OH 3.000000e+13 0.000 0.000
1241. CH3-CHF + HO2 ⇔ CH2:CHF + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF+HO2=C2H3F+H2O2 3.000000e+11 0.000 0.000
1242. CH3-CF2 + HO2 ⇔ CH2:CF2 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF2+HO2=C2H2F2+H2O2 3.000000e+11 0.000 0.000
1243. CH2F-CH2 + HO2 ⇔ CH2:CHF + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.3+5.3+5.3
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+HO2=C2H3F+H2O2 2.000000e+11 0.000 0.000
1244. CH2F-CHF + HO2 ⇔ CHF:CHF[Z] + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.6+5.6+5.6
Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+HO2=C2H2F2+H2O2 4.000000e+11 0.000 0.000
1245. CH2F-CF2 + HO2 ⇔ CHF:CF2 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.3+5.3+5.3
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+HO2=C2HF3+H2O2 2.000000e+11 0.000 0.000
1246. CHF2-CH2 + HO2 ⇔ CH2:CF2 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CH2+HO2=C2H2F2+H2O2 1.000000e+11 0.000 0.000
1247. CHF2-CHF + HO2 ⇔ CHF:CF2 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF+HO2=C2HF3+H2O2 1.000000e+11 0.000 0.000
1248. CHF2-CF2 + HO2 ⇔ CF2:CF2 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF2+HO2=C2F4+H2O2 1.000000e+11 0.000 0.000
1249. CH3-CHF + HO2 ⇔ CH3-CH2F + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF+HO2=CH3-CH2F+O2 3.000000e+11 0.000 0.000
1250. CH3-CF2 + HO2 ⇔ CH3-CHF2 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF2+HO2=CH3-CHF2+O2 3.000000e+11 0.000 0.000
1251. CH2F-CH2 + HO2 ⇔ CH3-CH2F + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+HO2=CH3-CH2F+O2 3.000000e+11 0.000 0.000
1252. CH2F-CHF + HO2 ⇔ CH2F-CH2F + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+HO2=CH2F-CH2F+O2 3.000000e+11 0.000 0.000
1253. CH2F-CF2 + HO2 ⇔ CH2F-CHF2 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+HO2=CH2F-CHF2+O2 3.000000e+11 0.000 0.000
1254. CHF2-CH2 + HO2 ⇔ CH3-CHF2 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CH2+HO2=CH3-CHF2+O2 3.000000e+11 0.000 0.000
1255. CHF2-CHF + HO2 ⇔ CH2F-CHF2 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF+HO2=CH2F-CHF2+O2 3.000000e+11 0.000 0.000
1256. CHF2-CF2 + HO2 ⇔ CHF2-CHF2 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF2+HO2=CHF2-CHF2+O2 3.000000e+11 0.000 0.000
1257. CF3-CH2 + HO2 ⇔ CH3-CF3 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CH2+HO2=CH3-CF3+O2 3.000000e+11 0.000 0.000
1258. CF3-CHF + HO2 ⇔ CH2F-CF3 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CHF+HO2=CH2F-CF3+O2 3.000000e+11 0.000 0.000
1259. CF3-CF2 + HO2 ⇔ CHF2-CF3 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2+HO2=CHF2-CF3+O2 3.000000e+11 0.000 0.000
1260. CH2O + CH3-CHF ⇔ CH3-CH2F + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.9+5.8+6.3
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2O+CH3-CHF=CH3-CH2F+HCO 5.500000e+03 2.800 5.900
1261. CH2O + CH3-CF2 ⇔ CH3-CHF2 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.9+5.8+6.3
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2O+CH3-CF2=CH3-CHF2+HCO 5.500000e+03 2.800 5.900
1262. CH2F-CH2 + CH2O ⇔ CH3-CH2F + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.9+5.8+6.3
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2+CH2O=CH3-CH2F+HCO 5.500000e+03 2.800 5.900
1263. CH2F-CHF + CH2O ⇔ CH2F-CH2F + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.9+5.8+6.3
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF+CH2O=CH2F-CH2F+HCO 5.500000e+03 2.800 5.900
1264. CH2F-CF2 + CH2O ⇔ CH2F-CHF2 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.9+5.8+6.3
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF2+CH2O=CH2F-CHF2+HCO 5.500000e+03 2.800 5.900
1265. CH2O + CHF2-CH2 ⇔ CH3-CHF2 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.9+5.8+6.3
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2O+CHF2-CH2=CH3-CHF2+HCO 5.500000e+03 2.800 5.900
1266. CH2O + CHF2-CHF ⇔ CH2F-CHF2 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.9+5.8+6.3
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2O+CHF2-CHF=CH2F-CHF2+HCO 5.500000e+03 2.800 5.900
1267. CH2O + CHF2-CF2 ⇔ CHF2-CHF2 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.9+5.8+6.3
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2O+CHF2-CF2=CHF2-CHF2+HCO 5.500000e+03 2.800 5.900
1268. CF3-CH2 + CH2O ⇔ CH3-CF3 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.9+5.8+6.3
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CH2+CH2O=CH3-CF3+HCO 5.500000e+03 2.800 5.900
1269. CF3-CHF + CH2O ⇔ CH2F-CF3 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.9+5.8+6.3
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CHF+CH2O=CH2F-CF3+HCO 5.500000e+03 2.800 5.900
1270. CF3-CF2 + CH2O ⇔ CHF2-CF3 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.9+5.8+6.3
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2+CH2O=CHF2-CF3+HCO 5.500000e+03 2.800 5.900
1271. CH2:CHF ⇔ C2H2 + HF Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -17.4-1.9+3.2+5.8
log10(k(10 bar)/[mole,m,s]) -17.0-1.6+3.6+6.2
Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="F"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3F(+M)=C2H2+HF(+M) 1.000e+14 0.000 70.800 LOW/ 4.200e+15 1.000 70.800 /
1272. CH2:CF2 ⇔ C2HF + HF Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.7-4.9+1.3+4.5
log10(k(10 bar)/[mole,m,s]) -23.3-4.5+1.8+4.9
Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="F"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F2(+M)=C2HF+HF(+M) 2.500e+14 0.000 86.000 LOW/ 9.000e+15 1.000 86.000 /
1273. CHF:CHF[Z] ⇔ C2HF + HF Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.2-3.2+2.5+5.4
log10(k(10 bar)/[mole,m,s]) -19.8-2.7+2.9+5.8
Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="F"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F2(+M)=C2HF+HF(+M) 2.500e+14 0.000 78.000 LOW/ 9.000e+15 1.000 78.000 /
1274. CHF:CF2 ⇔ C2F2 + HF Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.8-8.0-0.7+3.0
log10(k(10 bar)/[mole,m,s]) -29.4-7.5-0.3+3.4
Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="F"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF3(+M)=C2F2+HF(+M) 2.500e+14 0.000 100.000 LOW/ 9.000e+15 1.000 100.000 /
1275. CH2* + CHF ⇔ C2H2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.2+7.0
Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2*+CHF=C2H2+HF 1.702000e+20 -2.120 2.380
1276. CF2 + CH2* ⇔ C2HF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.2+7.0
Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CH2*=C2HF+HF 1.702000e+20 -2.120 2.380
1277. CHF + CHF ⇔ C2HF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.2+7.0
Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+CHF=C2HF+HF 1.702000e+20 -2.120 2.380
1278. CF2 + CHF ⇔ C2F2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.8+6.7
Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CHF=C2F2+HF 8.510000e+19 -2.120 2.380
1279. CH2* + CHF ⇔ CH2:CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.5+6.0+5.6
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2*+CHF=C2H3F 3.100000e+24 -3.800 2.830
1280. CF2 + CH2* ⇔ CH2:CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.5+6.0+5.6
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CH2*=C2H2F2 3.100000e+24 -3.800 2.830
1281. CHF + CHF ⇔ CHF:CHF[Z] Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.5+6.0+5.6
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+CHF=C2H2F2 3.100000e+24 -3.800 2.830
1282. CF2 + CHF ⇔ CHF:CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.5+6.0+5.6
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CHF=C2HF3 3.100000e+24 -3.800 2.830
1283. CH2* + CHF ⇔ CH2:CF + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.6+5.3+5.7
Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2*+CHF=C2H2F+H 1.640000e+07 1.560 5.740
1284. CH2* + CHF ⇔ CHF:CH[Z] + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.6+5.3+5.7
Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2*+CHF=C2H2F+H 1.640000e+07 1.560 5.740
1285. CF2 + CH2* ⇔ CF2:CH + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.9+5.6+6.0
Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CH2*=C2HF2+H 3.280000e+07 1.560 5.740
1286. CHF + CHF ⇔ CHF:CF[Z] + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.6+5.3+5.7
Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+CHF=C2HF2+H 1.640000e+07 1.560 5.740
1287. CF2 + CHF ⇔ CF2:CF + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.6+5.3+5.7
Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CHF=C2F3+H 1.640000e+07 1.560 5.740
1288. CH2:CF + H ⇔ C2H2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.4+7.2+6.9
Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F+H=C2H2+HF 5.980000e+20 -2.310 1.940
1289. CHF:CH[Z] + H ⇔ C2H2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.4+7.2+6.9
Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F+H=C2H2+HF 5.980000e+20 -2.310 1.940
1290. CF2:CH + H ⇔ C2HF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.4+7.2+6.9
Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF2+H=C2HF+HF 5.980000e+20 -2.310 1.940
1291. CHF:CF[Z] + H ⇔ C2HF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.4+7.2+6.9
Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF2+H=C2HF+HF 5.980000e+20 -2.310 1.940
1292. CF2:CF + H ⇔ C2F2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.4+7.2+6.9
Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F3+H=C2F2+HF 5.980000e+20 -2.310 1.940
1293. CH2:CF + H ⇔ CH2:CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+5.9+5.1+4.4
Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F+H=C2H3F 2.400000e+34 -7.110 5.040
1294. CHF:CH[Z] + H ⇔ CH2:CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+5.9+5.1+4.4
Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F+H=C2H3F 2.400000e+34 -7.110 5.040
1295. CF2:CH + H ⇔ CH2:CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+5.9+5.1+4.4
Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF2+H=C2H2F2 2.400000e+34 -7.110 5.040
1296. CHF:CF[Z] + H ⇔ CHF:CHF[Z] Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+5.9+5.1+4.4
Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF2+H=C2H2F2 2.400000e+34 -7.110 5.040
1297. CF2:CF + H ⇔ CHF:CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+5.9+5.1+4.4
Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F3+H=C2HF3 2.400000e+34 -7.110 5.040
1298. CF2:CF2 ⇔ CF2 + CF2 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.8-0.1+4.3+6.1
log10(k(10 bar)/[mole,m,s]) -14.8+0.9+5.3+7.1
ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F4+M=CF2+CF2+M 3.960e+50 -9.060 85.300
1299. CH2:CHF + H ⇔ CH2F-CH2 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.9+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +6.2+6.9+7.2+7.4
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3F+H(+M)=CH2F-CH2(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /
1300. CH2:CHF + H ⇔ CH3-CHF Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.9+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +6.2+6.9+7.2+7.4
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3F+H(+M)=CH3-CHF(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /
1301. CH2:CF2 + H ⇔ CHF2-CH2 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.9+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +6.2+6.9+7.2+7.4
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F2+H(+M)=CHF2-CH2(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /
1302. CH2:CF2 + H ⇔ CH3-CF2 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.9+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +6.2+6.9+7.2+7.4
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F2+H(+M)=CH3-CF2(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /
1303. CHF:CHF[Z] + H ⇔ CH2F-CHF Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+7.2+7.4+7.2
log10(k(10 bar)/[mole,m,s]) +6.5+7.2+7.5+7.7
Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F2+H(+M)=CH2F-CHF(+M) 8.400e+08 1.500 0.990 LOW/ 6.370e+27 -2.800 -0.054 /
1304. CHF:CF2 + H ⇔ CHF2-CHF Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.9+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +6.2+6.9+7.2+7.4
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF3+H(+M)=CHF2-CHF(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /
1305. CHF:CF2 + H ⇔ CH2F-CF2 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.9+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +6.2+6.9+7.2+7.4
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF3+H(+M)=CH2F-CF2(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /
1306. CF2:CF2 + H ⇔ CHF2-CF2 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+7.2+7.4+7.2
log10(k(10 bar)/[mole,m,s]) +6.5+7.2+7.5+7.7
Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F4+H(+M)=CHF2-CF2(+M) 8.400e+08 1.500 0.990 LOW/ 6.370e+27 -2.800 -0.054 /
1307. CH2:CHF + H ⇔ CHF:CH[Z] + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.4+5.8+6.5
Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3F+H=C2H2F+H2 3.300000e+05 2.530 12.241
1308. CH2:CHF + H ⇔ CH2:CF + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.4+5.8+6.5
Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3F+H=C2H2F+H2 3.300000e+05 2.530 12.241
1309. CH2:CF2 + H ⇔ CF2:CH + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+6.1+6.8
Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F2+H=C2HF2+H2 6.700000e+05 2.530 12.241
1310. CHF:CHF[Z] + H ⇔ CHF:CF[Z] + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.4+5.8+6.5
Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F2+H=C2HF2+H2 3.300000e+05 2.530 12.241
1311. CHF:CF2 + H ⇔ CF2:CF + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.4+5.8+6.5
Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF3+H=C2F3+H2 3.300000e+05 2.530 12.241
1312. C2H4 + F ⇔ CH2:CHF + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+F=C2H3F+H 2.000000e+13 0.000 0.000
1313. CH2:CHF + F ⇔ CH2:CF2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3F+F=C2H2F2+H 2.000000e+12 0.000 0.000
1314. CH2:CHF + F ⇔ CHF:CHF[Z] + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3F+F=C2H2F2+H 5.000000e+12 0.000 0.000
1315. CHF:CHF[Z] + F ⇔ CHF:CF2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F2+F=C2HF3+H 4.000000e+12 0.000 0.000
1316. CHF:CF2 + F ⇔ CF2:CF2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF3+F=C2F4+H 2.000000e+12 0.000 0.000
1317. CH2:CHF + O ⇔ CH2F + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.4+6.7+6.9
Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3F+O=CH2F+HCO 5.300000e+09 1.000 1.310
1318. CHF:CHF[Z] + O ⇔ CF:O + CH2F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.5+6.8+7.0
Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F2+O=CFO+CH2F 7.000000e+09 1.000 1.590
1319. CH2:CF2 + O ⇔ CHF2 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.3+6.6+6.8
Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F2+O=CHF2+HCO 4.300000e+09 1.000 1.490
1320. CHF:CF2 + O ⇔ CF:O + CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF3+O=CFO+CHF2 6.000000e+09 1.000 1.150
1321. CHF:CF2 + O ⇔ CF2 + CHF:O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.9+7.1
Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF3+O=CF2+CHFO 3.200000e+06 2.000 0.000
1322. CHF:CF2 + O ⇔ CF2:O + CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.1+6.6+6.9
Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF3+O=CF2O+CHF 3.200000e+06 2.000 2.000
1323. CF2:CF2 + O ⇔ CF2 + CF2:O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.5+6.6
Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F4+O=CF2+CF2O 1.900000e+09 1.000 0.000
1324. CH2:CHF + O ⇔ CF:O + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.2+6.6+6.8
Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3F+O=CFO+CH3 5.300000e+09 1.000 2.300
1325. CH2:CHF + OH ⇔ CHF:CH[Z] + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.7+6.2+6.6
Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3F+OH=C2H2F+H2O 2.000000e+06 2.000 2.850
1326. CH2:CHF + OH ⇔ CH2:CF + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.4+5.9+6.3
Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3F+OH=C2H2F+H2O 1.000000e+06 2.000 2.850
1327. CHF:CHF[Z] + OH ⇔ CHF:CF[Z] + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.7+6.2+6.6
Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F2+OH=C2HF2+H2O 2.000000e+06 2.000 2.850
1328. CH2:CF2 + OH ⇔ CF2:CH + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.7+6.2+6.6
Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F2+OH=C2HF2+H2O 2.000000e+06 2.000 2.850
1329. CHF:CF2 + OH ⇔ CF2:CF + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.4+5.9+6.3
Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF3+OH=C2F3+H2O 1.000000e+06 2.000 2.850
1330. CHF:CF2 + OH ⇔ CF2:O + CH2F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.7+6.2+6.6
Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF3+OH=CF2O+CH2F 2.000000e+06 2.000 2.850
1331. CHF:CF2 + OH ⇔ CHF2 + CHF:O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.5+6.9
Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF3+OH=CHF2+CHFO 4.000000e+06 2.000 2.850
1332. CH2:CF + O2 ⇔ CF:O + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.1+5.5+5.1
MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F+O2=CFO+CH2O 4.480000e+26 -4.550 5.480 DUPLICATE ! Library reaction: Unclassified C2H2F+O2=CFO+CH2O 1.050000e+38 -8.220 7.030 DUPLICATE
1333. CHF:CH[Z] + O2 ⇔ CHF:O + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.1+5.5+5.1
MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F+O2=CHFO+HCO 4.480000e+26 -4.550 5.480 DUPLICATE ! Library reaction: Unclassified C2H2F+O2=CHFO+HCO 1.050000e+38 -8.220 7.030 DUPLICATE
1334. CHF:CF[Z] + O2 ⇔ CF:O + CHF:O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.1+5.5+5.1
MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF2+O2=CFO+CHFO 4.480000e+26 -4.550 5.480 DUPLICATE ! Library reaction: Unclassified C2HF2+O2=CFO+CHFO 1.050000e+38 -8.220 7.030 DUPLICATE
1335. CF2:CH + O2 ⇔ CF2:O + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.1+5.5+5.1
MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF2+O2=CF2O+HCO 4.480000e+26 -4.550 5.480 DUPLICATE ! Library reaction: Unclassified C2HF2+O2=CF2O+HCO 1.050000e+38 -8.220 7.030 DUPLICATE
1336. CF2:CF + O2 ⇔ CF2:O + CF:O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.1+5.5+5.1
MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F3+O2=CF2O+CFO 4.480000e+26 -4.550 5.480 DUPLICATE ! Library reaction: Unclassified C2F3+O2=CF2O+CFO 1.050000e+38 -8.220 7.030 DUPLICATE
1342. CH2:CF + O ⇔ CH2CO + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F+O=CH2CO+F 3.000000e+13 0.000 0.000
1343. CHF:CH[Z] + O ⇔ CHFCO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F+O=CHFCO+H 3.000000e+13 0.000 0.000
1344. CHF:CF[Z] + O ⇔ CHFCO + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF2+O=CHFCO+F 3.000000e+13 0.000 0.000
1345. CF2:CH + O ⇔ CF2CO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF2+O=CF2CO+H 3.000000e+13 0.000 0.000
1346. CF2:CF + O ⇔ CF2CO + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F3+O=CF2CO+F 3.000000e+13 0.000 0.000
1347. CH2:CF + OH ⇔ CH2CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F+OH=CH2CO+HF 3.000000e+13 0.000 0.000
1348. CHF:CH[Z] + OH ⇔ CH2CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F+OH=CH2CO+HF 3.000000e+13 0.000 0.000
1349. CHF:CF[Z] + OH ⇔ CHFCO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF2+OH=CHFCO+HF 2.000000e+13 0.000 0.000
1350. CF2:CF + OH ⇔ CF2CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F3+OH=CF2CO+HF 1.000000e+13 0.000 0.000
1351. CH2:CF + OH ⇔ CF:O + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F+OH=CFO+CH3 3.000000e+13 0.000 0.000
1352. CHF:CH[Z] + OH ⇔ CH2F + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2F+OH=CH2F+HCO 3.000000e+13 0.000 0.000
1353. CHF:CF[Z] + OH ⇔ CF:O + CH2F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF2+OH=CFO+CH2F 4.000000e+13 0.000 0.000
1354. CF2:CF + OH ⇔ CF:O + CHF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F3+OH=CFO+CHF2 5.000000e+13 0.000 0.000
1355. C2HF + H ⇔ CH2:CF Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.3+5.1+4.5+4.1
log10(k(10 bar)/[mole,m,s]) +5.4+5.7+5.4+5.1
Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF+H(+M)=C2H2F(+M) 2.800e+12 0.000 2.410 LOW/ 1.330e+27 -3.500 2.410 /
1356. C2HF + H ⇔ CHF:CH[Z] Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.8+4.3+3.8
log10(k(10 bar)/[mole,m,s]) +5.1+5.4+5.2+4.8
Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF+H(+M)=C2H2F(+M) 1.400e+12 0.000 2.410 LOW/ 6.700e+26 -3.500 2.410 /
1357. C2F2 + H ⇔ CHF:CF[Z] Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.3+5.1+4.5+4.1
log10(k(10 bar)/[mole,m,s]) +5.4+5.7+5.4+5.1
Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 5.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F2+H(+M)=C2HF2(+M) 2.800e+12 0.000 2.410 LOW/ 1.330e+27 -3.500 2.410 /
1358. C2HF + O ⇔ CFCO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.6+7.1+7.4
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF+O=CFCO+H 1.000000e+07 2.000 1.900
1359. C2F2 + O ⇔ CFCO + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.6+7.1+7.4
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F2+O=CFCO+F 1.000000e+07 2.000 1.900
1360. C2HF + OH ⇔ CHFCO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.8+5.3
Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF+OH=CHFCO+H 2.180000e-04 4.500 -1.000
1361. C2HF + OH ⇔ CH2F + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+2.8+3.4+3.8
Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF+OH=CH2F+CO 2.500000e-04 4.000 -2.000
1362. C2HF + OH ⇔ HCCO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+2.8+3.4+3.8
Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF+OH=HCCO+HF 2.500000e-04 4.000 -2.000
1363. C2F2 + OH ⇔ CF2CO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.8+5.3
Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F2+OH=CF2CO+H 2.180000e-04 4.500 -1.000
1364. C2F2 + OH ⇔ CFCO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+2.8+3.4+3.8
Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F2+OH=CFCO+HF 2.500000e-04 4.000 -2.000
1365. CH2 + CH2F ⇔ CH2:CHF + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2+CH2F=C2H3F+H 4.000000e+13 0.000 0.000
1366. CH2 + CH2F ⇔ C2H4 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2+CH2F=C2H4+F 4.000000e+13 0.000 0.000
1367. CH2 + CHF2 ⇔ CH2:CF2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2+CHF2=C2H2F2+H 4.000000e+13 0.000 0.000
1368. CH2 + CHF2 ⇔ CH2:CHF + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2+CHF2=C2H3F+F 4.000000e+13 0.000 0.000
1369. CF3 + CH2 ⇔ CH2:CF2 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH2=C2H2F2+F 4.000000e+13 0.000 0.000
1370. CH2* + CH2F ⇔ CH2:CHF + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2*+CH2F=C2H3F+H 4.000000e+12 0.000 0.000
1371. CH2* + CH2F ⇔ C2H4 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2*+CH2F=C2H4+F 2.000000e+12 0.000 0.000
1372. CH2* + CHF2 ⇔ CH2:CF2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2*+CHF2=C2H2F2+H 2.000000e+12 0.000 0.000
1373. CH2* + CHF2 ⇔ CH2:CHF + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2*+CHF2=C2H3F+F 4.000000e+12 0.000 0.000
1374. CF3 + CH2* ⇔ CH2:CF2 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH2*=C2H2F2+F 6.000000e+12 0.000 0.000
1375. CH3 + CHF ⇔ CH2:CHF + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CHF=C2H3F+H 6.000000e+12 0.000 0.000
1376. CH2F + CHF ⇔ CHF:CHF[Z] + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CHF=C2H2F2+H 4.000000e+12 0.000 0.000
1377. CH2F + CHF ⇔ CH2:CHF + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F+CHF=C2H3F+F 2.000000e+12 0.000 0.000
1378. CHF + CHF2 ⇔ CHF:CF2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+CHF2=C2HF3+H 2.000000e+12 0.000 0.000
1379. CHF + CHF2 ⇔ CHF:CHF[Z] + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF+CHF2=C2H2F2+F 4.000000e+12 0.000 0.000
1380. CF3 + CHF ⇔ CHF:CF2 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CHF=C2HF3+F 6.000000e+12 0.000 0.000
1381. CF2 + CH3 ⇔ CH2:CF2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.0+6.3+6.4
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CH3=C2H2F2+H 6.000000e+12 0.000 3.500
1382. CF2 + CH2F ⇔ CH2:CF2 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.5+5.8+5.9
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CH2F=C2H2F2+F 2.000000e+12 0.000 3.500
1383. CF2 + CHF2 ⇔ CF2:CF2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.5+5.8+5.9
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CHF2=C2F4+H 2.000000e+12 0.000 3.500
1384. CF2 + CHF2 ⇔ CHF:CF2 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.8+6.1+6.2
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CHF2=C2HF3+F 4.000000e+12 0.000 3.500
1385. CHFCO + H ⇔ CH2F + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.3+6.6+6.7
Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHFCO+H=CH2F+CO 1.130000e+13 0.000 3.428
1386. CHFCO + H ⇔ CFCO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.0+6.5+6.8
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHFCO+H=CFCO+H2 5.000000e+13 0.000 8.000
1387. CHFCO + O ⇔ CHF:O + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.3+5.8+6.1
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHFCO+O=CHFO+CO 1.000000e+13 0.000 8.000
1388. CF2CO + O ⇔ CF2:O + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.3+5.8+6.1
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2CO+O=CF2O+CO 1.000000e+13 0.000 8.000
1389. CHFCO + OH ⇔ CFCO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.4+6.6+6.7
Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHFCO+OH=CFCO+H2O 7.500000e+12 0.000 2.000
1390. CFCO + H ⇔ CHF + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFCO+H=CHF+CO 1.000000e+14 0.000 0.000
1391. CFCO + O ⇔ CF:O + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFCO+O=CFO+CO 1.000000e+14 0.000 0.000
1392. F + HCCO ⇔ CHF + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified F+HCCO=CHF+CO 3.000000e+13 0.000 0.000
1393. CFCO + F ⇔ CF2 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFCO+F=CF2+CO 3.000000e+13 0.000 0.000
1394. CH4 + F ⇔ CH3 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.2+8.3+8.4
Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH4+F=CH3+HF 5.900000e+12 0.500 0.450
1395. CH3F + F ⇔ CH2F + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.9+8.0+8.0
Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3F+F=CH2F+HF 1.350000e+14 0.000 1.200
1396. CH2F2 + F ⇔ CHF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.5+7.7+7.8
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(1850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F2+F=CHF2+HF 9.000000e+13 0.000 1.850
1397. CHF3 + F ⇔ CF3 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.8+7.1+7.2
Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF3+F=CF3+HF 4.500000e+13 0.000 3.700
1398. CH3OH + F ⇔ CH3O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+8.0+8.2
Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3OH+F=CH3O+HF 2.620000e+09 1.440 -0.205
1399. CH3OH + F ⇔ CH2OH + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.6+8.0+8.2
Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3OH+F=CH2OH+HF 4.620000e+07 1.970 -0.300
1400. CH2O + F ⇔ HCO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.5+7.6
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2O+F=HCO+HF 6.000000e+13 0.000 2.000
1401. CHF:O + F ⇔ CF:O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.2
Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHFO+F=CFO+HF 2.650000e+13 0.000 1.800
1402. CH3O + F ⇔ CH2O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3O+F=CH2O+HF 3.000000e+13 0.000 0.000
1403. F + HCO ⇔ CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified F+HCO=CO+HF 1.000000e+13 0.000 0.000
1404. C2H6 + F ⇔ C2H5 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.9+6.9
Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H6+F=C2H5+HF 8.000000e+12 0.000 0.300
1405. CH3-CH2F + F ⇔ CH2F-CH2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+7.8+7.9
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CH2F+F=CH2F-CH2+HF 9.000000e+13 0.000 0.800
1406. CH3-CHF2 + F ⇔ CHF2-CH2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF2+F=CHF2-CH2+HF 1.000000e+14 0.000 0.800
1407. CH3-CF3 + F ⇔ CF3-CH2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+7.1+7.4+7.6
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CF3+F=CF3-CH2+HF 1.000000e+14 0.000 4.000
1408. CH3-CH2F + F ⇔ CH3-CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CH2F+F=CH3-CHF+HF 6.000000e+13 0.000 0.200
1409. CH2F-CH2F + F ⇔ CH2F-CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.0
Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CH2F+F=CH2F-CHF+HF 1.300000e+14 0.000 0.800
1410. CH2F-CHF2 + F ⇔ CHF2-CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.0
Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2+F=CHF2-CHF+HF 1.300000e+14 0.000 0.800
1411. CH2F-CF3 + F ⇔ CF3-CHF + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.6
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CF3+F=CF3-CHF+HF 6.000000e+13 0.000 1.200
1412. CH3-CHF2 + F ⇔ CH3-CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.4
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3-CHF2+F=CH3-CF2+HF 3.000000e+13 0.000 0.800
1413. CH2F-CHF2 + F ⇔ CH2F-CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.3+7.3
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2F-CHF2+F=CH2F-CF2+HF 3.000000e+13 0.000 1.200
1414. CHF2-CHF2 + F ⇔ CHF2-CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.6
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CHF2+F=CHF2-CF2+HF 6.000000e+13 0.000 1.200
1415. CHF2-CF3 + F ⇔ CF3-CF2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.4+7.4
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CHF2-CF3+F=CF3-CF2+HF 4.000000e+13 0.000 1.400
1416. C2H4 + F ⇔ C2H3 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.6+7.7+7.8
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+F=C2H3+HF 1.000000e+14 0.000 2.000
1417. CF2:CF2 + F ⇔ CF2 + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F4+F=CF2+CF3 3.000000e+13 0.000 0.000
1418. C2H3 + F ⇔ C2H2 + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+F=C2H2+HF 2.000000e+13 0.000 0.000
1419. CHF:CF[Z] + F ⇔ CF2 + CHF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2HF2+F=CF2+CHF 1.000000e+13 0.000 0.000
1420. CF2:CF + F ⇔ CF2 + CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F3+F=CF2+CF2 2.000000e+13 0.000 0.000
1421. CF3CO ⇔ CF3 + CO Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.5+9.0+9.2+9.0
log10(k(10 bar)/[mole,m,s]) +8.2+9.8+9.9+9.7
Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), T2=(0,'K'), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CO(+M)=CF3+CO(+M) 2.650e+14 0.000 12.000 LOW/ 2.050e+16 0.000 9.200 / TROE/ 1.000e+00 100 520 0 /
1422. CF3CHO + H ⇔ CF3CO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.7+7.0+7.1
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CHO+H=CF3CO+H2 4.000000e+13 0.000 4.200
1423. CF3CHO + OH ⇔ CF3CO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CHO+OH=CF3CO+H2O 6.620000e+11 0.000 0.000
1424. CF3CHO + O ⇔ CF3CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CHO+O=CF3CO+OH 1.000000e+12 0.000 0.000
1425. CF3CHO + CH3 ⇔ CF3CO + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+3.9+4.2
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CHO+CH3=CF3CO+CH4 1.000000e+11 0.000 7.400
1426. CF3 + CF3CHO ⇔ CF3CO + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.2+4.8+5.1
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CF3CHO=CF3CO+CHF3 1.000000e+12 0.000 8.400
1427. CF3CHO ⇔ CF2CO + HF Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.3+6.2+8.2+9.3
log10(k(10 bar)/[mole,m,s]) -0.1+6.4+8.6+9.6
Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CHO(+M)=CF2CO+HF(+M) 1.000e+13 0.000 30.000 LOW/ 8.750e+17 0.000 30.000 /
1428. CF3CHO + F ⇔ CF3CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.4+7.5+7.5
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CHO+F=CF3CO+HF 4.000000e+13 0.000 1.000
1429. CF3CHO ⇔ CF3 + HCO Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.5-1.2+4.6+7.4
log10(k(10 bar)/[mole,m,s]) -18.4-0.9+4.9+7.8
Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CHO(+M)=CF3+HCO(+M) 4.000e+16 0.000 80.000 LOW/ 3.500e+21 0.000 80.000 /
1430. CF3COF + H ⇔ CF3CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.0
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3COF+H=CF3CO+HF 2.000000e+13 0.000 3.000
1431. CF3COF ⇔ CF3 + CF:O Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.9-3.3+3.1+6.3
log10(k(10 bar)/[mole,m,s]) -22.7-3.1+3.5+6.7
Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="O"): 9.0, Molecule(smiles="F"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3COF(+M)=CF3+CFO(+M) 4.300e+16 0.000 90.000 LOW/ 3.760e+21 0.000 90.000 /
1432. CF3 + CF3COF ⇔ CF3CO + CF4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.3+5.0+5.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CF3COF=CF3CO+CF4 2.000000e+12 0.000 9.000
1433. CF3-CF2 + CF3COF ⇔ CF3-CF3 + CF3CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.4+3.4+3.9
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2+CF3COF=CF3-CF3+CF3CO 3.000000e+11 0.000 14.000
1434. CF3 + CF3-CF3 ⇔ CF3-CF2 + CF4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.0+4.8+5.2
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CF3-CF3=CF3-CF2+CF4 3.000000e+12 0.000 11.300
1435. CF3CO + F ⇔ CF3 + CF:O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CO+F=CF3+CFO 3.000000e+12 0.000 0.000
1436. CF3CO + F ⇔ CF4 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CO+F=CF4+CO 5.000000e+12 0.000 0.000
1437. CF3 ⇔ CF2 + F Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.0-3.1+1.9+4.0
log10(k(10 bar)/[mole,m,s]) -21.0-3.0+2.7+4.9
Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="F"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3(+M)=CF2+F(+M) 1.000e+15 0.000 82.370 LOW/ 5.000e+15 0.000 59.660 /
1438. CF3-CF2 ⇔ CF2 + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.3+7.4+9.5
Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2=CF2+CF3 4.270000e+15 0.000 56.240
1439. CF4 + CH3 ⇔ CF3 + CH3F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+0.5+2.8+4.1
Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF4+CH3=CF3+CH3F 9.640000e+04 2.410 26.130
1440. CF3-CF2 + F ⇔ CF3 + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3-CF2+F=CF3+CF3 3.160000e+13 0.000 0.000
1441. CF3O + CO ⇔ CF3 + CO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+4.5+4.5+4.5
Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3O+CO=CF3+CO2 3.130000e+10 0.000 0.000
1442. CF2 + CF:O ⇔ CF3 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+CFO=CF3+CO 5.400000e+11 0.000 0.000
1443. CF + CF ⇔ C2F2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+CF=C2F2 5.000000e+13 0.000 0.000
1444. CF2:CF2 + F ⇔ CF3-CF2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.8+6.4+6.6
Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2F4+F=CF3-CF2 3.150000e+13 0.000 7.770
1445. F + F ⇔ F2 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.4+3.1+2.9+2.8
log10(k(10 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified F+F+M=F2+M 1.000e+14 0.000 0.000
1446. F2 + H ⇔ F + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.4+7.7+7.9
Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified F2+H=F+HF 2.900000e+09 1.400 1.330
1447. CF3 + F2 ⇔ CF4 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.9+6.1+6.2
Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+F2=CF4+F 2.650000e+12 0.000 2.500
1448. CH3 + F2 ⇔ CH3F + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.4+6.4+6.5
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+F2=CH3F+F 4.000000e+12 0.000 1.100
1449. CF2 + F2 ⇔ CF3 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.4+5.6+5.8
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF2+F2=CF3+F 1.200000e+12 0.000 3.000
1450. CF:O + F2 ⇔ CF2:O + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CFO+F2=CF2O+F 1.000000e+12 0.000 0.000
1451. F2 + H2 ⇔ F + H + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+2.2+3.7+4.4
Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified F2+H2=F+H+HF 3.440000e+12 0.000 19.790
1452. CO + F2 ⇔ CF:O + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.7+3.7+4.2
Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CO+F2=CFO+F 4.700000e+11 0.000 13.500
1453. C + F2 ⇔ CF + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.1
Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C+F2=CF+F 1.700000e+12 0.000 1.500
1454. CF + F2 ⇔ CF2 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF+F2=CF2+F 2.400000e+12 0.000 0.000
1455. C2H4 + F2 ⇔ CH2F-CH2 + F Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.0+4.2
Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+F2=CH2F-CH2+F 4.800000e+10 0.000 4.590
1456. CH4 + F2 ⇔ CH3 + F + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.8+4.7+5.1
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH4+F2=CH3+F+HF 2.000000e+12 0.000 11.230
1457. F2 + OH ⇔ F + HF + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.9+6.5+6.9
Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified F2+OH=F+HF+O 7.000000e+13 0.000 9.000
1458. H + HBR ⇔ BR + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.4+7.5
Arrhenius(A=(1.26e+10,'cm^3/(mol*s)'), n=1.05, Ea=(160,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.80
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -16.25
! Library reaction: Unclassified H+HBR=BR+H2 1.260000e+10 1.050 0.160
1459. BR2 + H ⇔ BR + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.3+8.5+8.6
Arrhenius(A=(2.28e+11,'cm^3/(mol*s)'), n=1, Ea=(440,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -41.32
S298 (cal/mol*K) = 3.23
G298 (kcal/mol) = -42.28
! Library reaction: Unclassified BR2+H=BR+HBR 2.280000e+11 1.000 0.440
1460. BR + BR ⇔ BR2 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+3.7+3.4+3.2
log10(k(10 bar)/[mole,m,s]) +5.4+4.7+4.4+4.2
ThirdBody(arrheniusLow=Arrhenius(A=(1.92e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1700,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="BrBr"): 14.0, Molecule(smiles="FC(F)(F)Br"): 3.0, Molecule(smiles="C"): 1.5, Molecule(smiles="[C-]#[O+]"): 1.15, Molecule(smiles="O=C=O"): 2.3, Molecule(smiles="O"): 5.4, Molecule(smiles="[O][O]"): 1.15})
H298 (kcal/mol) = -46.09
S298 (cal/mol*K) = -24.99
G298 (kcal/mol) = -38.64
! Library reaction: Unclassified BR+BR+M=BR2+M 1.920e+14 0.000 -1.700
1461. BR + H ⇔ HBR Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.5+4.8+4.3+3.9
log10(k(10 bar)/[mole,m,s]) +6.5+5.8+5.3+4.9
ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.40
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -80.92
! Library reaction: Unclassified BR+H+M=HBR+M 4.780e+21 -1.963 0.511
1462. CH3BR + H ⇔ CH3 + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.4+6.9+7.1
Arrhenius(A=(5.11e+13,'cm^3/(mol*s)'), n=0, Ea=(5840,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.85
S298 (cal/mol*K) = 7.66
G298 (kcal/mol) = -19.13
! Library reaction: Unclassified CH3BR+H=CH3+HBR 5.110000e+13 0.000 5.840
1463. BR2 + CH3 ⇔ BR + CH3BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(-390,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -24.47
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -23.15
! Library reaction: Unclassified BR2+CH3=BR+CH3BR 1.210000e+13 0.000 -0.390
1464. C2H3BR + H ⇔ C2H3 + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.9+6.7+7.2
Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.73
S298 (cal/mol*K) = 10.13
G298 (kcal/mol) = -9.75
! Library reaction: Unclassified C2H3BR+H=C2H3+HBR 3.000000e+14 0.000 11.950
1465. BR2 + C2H3 ⇔ BR + C2H3BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.5+7.5+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-572,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -34.58
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -32.53
! Library reaction: Unclassified BR2+C2H3=BR+C2H3BR 2.400000e+13 0.000 -0.572
1466. C2H5BR + H ⇔ C2H5 + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.9+7.3+7.5
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.59
S298 (cal/mol*K) = 10.38
G298 (kcal/mol) = -20.68
! Library reaction: Unclassified C2H5BR+H=C2H5+HBR 1.000000e+14 0.000 5.000
1467. BR2 + C2H5 ⇔ BR + C2H5BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.4+7.3+7.3
Arrhenius(A=(1.57e+13,'cm^3/(mol*s)'), n=0, Ea=(-820,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.73
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -21.60
! Library reaction: Unclassified BR2+C2H5=BR+C2H5BR 1.570000e+13 0.000 -0.820
1468. CH3 + HBR ⇔ BR + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.39e+12,'cm^3/(mol*s)'), n=0, Ea=(-143,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = -15.41
! Library reaction: Unclassified CH3+HBR=BR+CH4 1.390000e+12 0.000 -0.143
1469. C2H5 + HBR ⇔ BR + C2H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.7+7.8+7.9
Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.49, Ea=(-2810,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.10
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -10.14
! Library reaction: Unclassified C2H5+HBR=BR+C2H6 4.400000e+08 1.490 -2.810
1470. CH2OH + HBR ⇔ BR + CH3OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.2+6.2
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-785,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.66
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -6.66
! Library reaction: Unclassified CH2OH+HBR=BR+CH3OH 1.200000e+12 0.000 -0.785
1471. CF3BR + H ⇔ CF3 + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.6+7.2+7.6
Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2.01, Ea=(3280,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3BR+H=CF3+HBR 2.000000e+07 2.010 3.280
1472. BR2 + CF3 ⇔ BR + CF3BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BR2+CF3=BR+CF3BR 1.210000e+12 0.000 0.240
1473. CF3BR + CH3 ⇔ CF3 + CH3BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.9+4.8+5.3
Arrhenius(A=(277000,'cm^3/(mol*s)'), n=2.05, Ea=(7930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3BR+CH3=CF3+CH3BR 2.770000e+05 2.050 7.930
1474. CF3BR ⇔ BR + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.1-0.4+4.2+6.4
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(62800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3BR=BR+CF3 2.000000e+13 0.000 62.800
1475. CF3 + HBR ⇔ BR + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.9+5.0+5.1
Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2560,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+HBR=BR+CHF3 2.630000e+11 0.000 2.560
1476. BR + HO2 ⇔ HBR + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(8.69e+09,'cm^3/(mol*s)'), n=1, Ea=(468,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -38.30
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -38.28
! Library reaction: Unclassified BR+HO2=HBR+O2 8.690000e+09 1.000 0.468
1477. HBR + OH ⇔ BR + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(-310,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -31.47
S298 (cal/mol*K) = -4.44
G298 (kcal/mol) = -30.15
! Library reaction: Unclassified HBR+OH=BR+H2O 4.000000e+12 0.000 -0.310
1478. HBR + O ⇔ BR + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.9+6.2+6.3
Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(3060,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.28
S298 (cal/mol*K) = -0.25
G298 (kcal/mol) = -15.21
! Library reaction: Unclassified HBR+O=BR+OH 3.970000e+12 0.000 3.060
1479. HBR + HO2 ⇔ BR + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.8+5.5
Arrhenius(A=(420,'cm^3/(mol*s)'), n=2.93, Ea=(7677,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -0.17
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = 1.13
! Library reaction: Unclassified HBR+HO2=BR+H2O2 4.200000e+02 2.930 7.677
1480. BR + CH2O ⇔ HBR + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.7+6.8+6.8
Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.69
S298 (cal/mol*K) = 6.99
G298 (kcal/mol) = -1.40
! Library reaction: Unclassified BR+CH2O=HBR+HCO 1.020000e+13 0.000 1.600
1481. BR + CH3 ⇔ CH2 + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+3.0+4.7+5.5
Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(22968,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 23.36
S298 (cal/mol*K) = 5.76
G298 (kcal/mol) = 21.64
! Library reaction: Unclassified BR+CH3=CH2+HBR 1.100000e+14 0.000 22.968
1482. CH3BR ⇔ BR + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.1-2.5+2.8+5.4
Arrhenius(A=(1.58e+13,'s^-1'), n=0, Ea=(71700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 70.55
S298 (cal/mol*K) = 29.41
G298 (kcal/mol) = 61.79
! Library reaction: Unclassified CH3BR=BR+CH3 1.580000e+13 0.000 71.700
1483. BR2 + O ⇔ BR + BRO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.0+7.0
Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(-80,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -10.66
S298 (cal/mol*K) = 0.33
G298 (kcal/mol) = -10.76
! Library reaction: Unclassified BR2+O=BR+BRO 1.060000e+13 0.000 -0.080
1484. CF3BR + O ⇔ BRO + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.0+5.0+5.5
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(13510,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3BR+O=BRO+CF3 9.000000e+12 0.000 13.510
1485. CH3BR + O ⇔ BRO + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.0+5.0+5.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 13.81
S298 (cal/mol*K) = 4.75
G298 (kcal/mol) = 12.39
! Library reaction: Unclassified CH3BR+O=BRO+CH3 1.000000e+13 0.000 13.500
1486. BRO + HO2 ⇔ BROH + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.8+6.7+6.7
Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(-990,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -47.31
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = -46.66
! Library reaction: Unclassified BRO+HO2=BROH+O2 3.700000e+12 0.000 -0.990
1487. BRO + O ⇔ BR + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.1+7.1
Arrhenius(A=(1.14e+13,'cm^3/(mol*s)'), n=0, Ea=(-460,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -62.36
S298 (cal/mol*K) = -3.30
G298 (kcal/mol) = -61.38
! Library reaction: Unclassified BRO+O=BR+O2 1.140000e+13 0.000 -0.460
1488. BRO + OH ⇔ BR + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.1+7.1
Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.78
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = -7.89
! Library reaction: Unclassified BRO+OH=BR+HO2 1.080000e+13 0.000 -0.500
1489. BRO + BRO ⇔ BR + BR + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.62
S298 (cal/mol*K) = 21.36
G298 (kcal/mol) = -11.99
! Library reaction: Unclassified BRO+BRO=BR+BR+O2 1.600000e+12 0.000 0.000
1490. BRO + BRO ⇔ BR2 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+4.5+4.4+4.4
Arrhenius(A=(1.51e+10,'cm^3/(mol*s)'), n=0, Ea=(-1670,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -51.71
S298 (cal/mol*K) = -3.63
G298 (kcal/mol) = -50.63
! Library reaction: Unclassified BRO+BRO=BR2+O2 1.510000e+10 0.000 -1.670
1491. BRO + CO ⇔ BR + CO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.2+4.7+5.0
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -67.47
! Library reaction: Unclassified BRO+CO=BR+CO2 6.000000e+11 0.000 7.400
1492. BRO + CH4 ⇔ BROH + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.6+4.9+5.6
Arrhenius(A=(7830,'cm^3/(mol*s)'), n=2.71, Ea=(11000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 8.63
S298 (cal/mol*K) = 5.38
G298 (kcal/mol) = 7.03
! Library reaction: Unclassified BRO+CH4=BROH+CH3 7.830000e+03 2.710 11.000
1493. BRO + CH2O ⇔ BROH + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+5.1+5.9+6.3
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(11100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.32
S298 (cal/mol*K) = 4.89
G298 (kcal/mol) = -9.78
! Library reaction: Unclassified BRO+CH2O=BROH+HCO 3.200000e+13 0.000 11.100
1494. BRO + C2H4 ⇔ CH2BR + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.3+6.4
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BRO+C2H4=CH2BR+CH2O 5.000000e+12 0.000 3.000
1495. BRO + H ⇔ BR + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -45.94
S298 (cal/mol*K) = 2.66
G298 (kcal/mol) = -46.73
! Library reaction: Unclassified BRO+H=BR+OH 3.000000e+13 0.000 0.000
1496. BRO + H ⇔ HBR + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -30.66
S298 (cal/mol*K) = 2.90
G298 (kcal/mol) = -31.53
! Library reaction: Unclassified BRO+H=HBR+O 1.000000e+12 0.000 0.000
1497. CH3BR + OH ⇔ BROH + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.0+5.0+5.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 20.08
S298 (cal/mol*K) = 2.90
G298 (kcal/mol) = 19.22
! Library reaction: Unclassified CH3BR+OH=BROH+CH3 1.000000e+13 0.000 13.500
1498. BR2 + OH ⇔ BR + BROH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+6.9+6.9
Arrhenius(A=(1.11e+15,'cm^3/(mol*s)'), n=-0.66, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.39
S298 (cal/mol*K) = -1.52
G298 (kcal/mol) = -3.93
! Library reaction: Unclassified BR2+OH=BR+BROH 1.110000e+15 -0.660 0.000
1499. BROH + H ⇔ BRO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+5.3+6.2+6.7
Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.91, Ea=(8020,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -7.79
S298 (cal/mol*K) = 0.26
G298 (kcal/mol) = -7.87
! Library reaction: Unclassified BROH+H=BRO+H2 2.000000e+07 1.910 8.020
1500. BROH + H ⇔ HBR + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -36.93
S298 (cal/mol*K) = 4.76
G298 (kcal/mol) = -38.35
! Library reaction: Unclassified BROH+H=HBR+OH 3.000000e+13 0.000 0.000
1501. BROH + H ⇔ BR + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.40
S298 (cal/mol*K) = 0.32
G298 (kcal/mol) = -68.50
! Library reaction: Unclassified BROH+H=BR+H2O 3.000000e+13 0.000 0.000
1502. BRO + HBR ⇔ BR + BROH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.4+5.7+5.8
Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -9.01
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -8.38
! Library reaction: Unclassified BRO+HBR=BR+BROH 1.600000e+12 0.000 3.600
1503. BROH + O ⇔ BRO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.7+7.7+7.8
Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.27
S298 (cal/mol*K) = 1.85
G298 (kcal/mol) = -6.82
! Library reaction: Unclassified BROH+O=BRO+OH 7.200000e+13 0.000 0.854
1504. BROH + OH ⇔ BRO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.9+6.4+6.7
Arrhenius(A=(190,'cm^3/(mol*s)'), n=3.12, Ea=(-1250,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.46
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -21.76
! Library reaction: Unclassified BROH+OH=BRO+H2O 1.900000e+02 3.120 -1.250
1505. BROH ⇔ BR + OH Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.0+1.5+4.7+6.3
log10(k(10 bar)/[mole,m,s]) -8.0+2.5+5.7+7.3
Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(48733,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-1.52, Ea=(51140,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 50.47
S298 (cal/mol*K) = 26.51
G298 (kcal/mol) = 42.57
! Library reaction: Unclassified BROH(+M)=BR+OH(+M) 1.000e+15 0.000 48.733 LOW/ 1.300e+22 -1.520 51.140 /
1506. BROH + HO2 ⇔ BRO + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+1.8+3.4+4.3
Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.55, Ea=(13100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 8.83
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = 9.51
! Library reaction: Unclassified BROH+HO2=BRO+H2O2 1.000000e+00 3.550 13.100
1507. CH3BR + OH ⇔ CH2BR + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.7+5.9+6.1
Arrhenius(A=(7.6e+07,'cm^3/(mol*s)'), n=1.3, Ea=(500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3BR+OH=CH2BR+H2O 7.600000e+07 1.300 0.500
1508. CH3BR + O ⇔ CH2BR + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.3+6.0+6.5
Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.33, Ea=(4210,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3BR+O=CH2BR+OH 1.700000e+05 2.330 4.210
1509. CH3 + CH3BR ⇔ CH2BR + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.6+5.0
Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3BR=CH2BR+CH4 1.260000e+12 0.000 10.100
1510. CH3BR + HO2 ⇔ CH2BR + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.4+4.6+5.2
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(16700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3BR+HO2=CH2BR+H2O2 1.000000e+13 0.000 16.700
1511. BRO + CH3BR ⇔ BROH + CH2BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.1+3.9+4.3
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BRO+CH3BR=BROH+CH2BR 3.000000e+11 0.000 10.700
1512. BR + CH2BR ⇔ BR2 + CH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+1.5+2.2+2.6
Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BR+CH2BR=BR2+CH2 5.000000e+09 0.000 10.200
1513. CH2BR + CH2O ⇔ CH3BR + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.2+4.7+4.9
Arrhenius(A=(3.6e+11,'cm^3/(mol*s)'), n=0, Ea=(6200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2BR+CH2O=CH3BR+HCO 3.600000e+11 0.000 6.200
1514. C2H6 + CH2BR ⇔ C2H5 + CH3BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.1+4.8+5.1
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H6+CH2BR=C2H5+CH3BR 1.000000e+12 0.000 8.500
1515. C2H4 + CH2BR ⇔ C2H3 + CH3BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.7+4.6+5.0
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+CH2BR=C2H3+CH3BR 2.000000e+12 0.000 12.000
1516. CH2BR + HO2 ⇔ BR + CH2O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2BR+HO2=BR+CH2O+OH 1.000000e+13 0.000 0.000
1517. CH2BR + CH3 ⇔ C2H5BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+6.4+6.1+6.0
Arrhenius(A=(3.1e+11,'cm^3/(mol*s)'), n=0, Ea=(-4300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2BR+CH3=C2H5BR 3.100000e+11 0.000 -4.300
1518. CH2BR + CH3 ⇔ C2H4 + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.4+6.5+6.6
Arrhenius(A=(5.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2BR+CH3=C2H4+HBR 5.400000e+12 0.000 1.400
1519. CH2BR + CH3 ⇔ BR + C2H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.5+6.0+6.2
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2BR+CH3=BR+C2H5 1.000000e+13 0.000 7.000
1520. CH2BR + H2 ⇔ CH3BR + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.4+4.4+4.9
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(13100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2BR+H2=CH3BR+H 2.000000e+12 0.000 13.100
1521. CH2BR + HBR ⇔ BR + CH3BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.2+6.3+6.4
Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1750,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2BR+HBR=BR+CH3BR 3.500000e+12 0.000 1.750
1522. F + HBR ⇔ BR + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.71e+13,'cm^3/(mol*s)'), n=0, Ea=(165,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified F+HBR=BR+HF 2.710000e+13 0.000 0.165
1523. BR + CH3CHO ⇔ CH3CO + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.7+6.8+6.8
Arrhenius(A=(7.83e+12,'cm^3/(mol*s)'), n=0, Ea=(715,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.03
S298 (cal/mol*K) = 6.49
G298 (kcal/mol) = 0.09
! Library reaction: Unclassified BR+CH3CHO=CH3CO+HBR 7.830000e+12 0.000 0.715
1524. BR + CHF2-CF3 ⇔ CF3-CF2 + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.8+4.2+4.9
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BR+CHF2-CF3=CF3-CF2+HBR 1.100000e+13 0.000 19.300
1525. BR + HCO ⇔ CO + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -71.76
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -71.54
! Library reaction: Unclassified BR+HCO=CO+HBR 1.700000e+14 0.000 0.000
1526. BR + CH2F2 ⇔ CHF2 + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.8+5.0+5.6
Arrhenius(A=(2.38e+13,'cm^3/(mol*s)'), n=0, Ea=(16580,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BR+CH2F2=CHF2+HBR 2.380000e+13 0.000 16.580
1527. BR + CH3F ⇔ CH2F + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+4.2+5.4+6.0
Arrhenius(A=(5.45e+13,'cm^3/(mol*s)'), n=0, Ea=(16100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BR+CH3F=CH2F+HBR 5.450000e+13 0.000 16.100
1528. BR2 + H2 ⇔ HBR + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-0.0+2.9+4.4
Arrhenius(A=(6.5e+14,'cm^3/(mol*s)'), n=0, Ea=(40540,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -24.52
S298 (cal/mol*K) = 5.08
G298 (kcal/mol) = -26.03
! Library reaction: Unclassified BR2+H2=HBR+HBR 6.500000e+14 0.000 40.540
1529. BR + O ⇔ BRO Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.9+2.6+2.4+2.3
log10(k(10 bar)/[mole,m,s]) +3.9+3.6+3.4+3.3
ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -56.74
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = -49.39
! Library reaction: Unclassified BR+O+M=BRO+M 3.000e+13 0.000 0.000
1530. CH2 + HBR ⇔ CH2BR + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.6+5.4+5.8
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2+HBR=CH2BR+H 1.000000e+13 0.000 11.000
1531. BR + C2H5 ⇔ C2H5BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.82
S298 (cal/mol*K) = -32.14
G298 (kcal/mol) = -60.24
! Library reaction: Unclassified BR+C2H5=C2H5BR 2.000000e+13 0.000 0.000
1532. BR + C2H5 ⇔ C2H4 + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.11e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -51.11
S298 (cal/mol*K) = -0.98
G298 (kcal/mol) = -50.82
! Library reaction: Unclassified BR+C2H5=C2H4+HBR 7.110000e+12 0.000 0.000
1533. BR + C2H3 ⇔ C2H3BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -80.67
S298 (cal/mol*K) = -31.89
G298 (kcal/mol) = -71.17
! Library reaction: Unclassified BR+C2H3=C2H3BR 3.000000e+13 0.000 0.000
1534. C2H3BR ⇔ C2H2 + HBR Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -11.8+0.9+5.1+7.2
log10(k(10 bar)/[mole,m,s]) -10.8+1.9+6.1+8.2
ThirdBody(arrheniusLow=Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=0, Ea=(59750,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 28.27
S298 (cal/mol*K) = 29.67
G298 (kcal/mol) = 19.43
! Library reaction: Unclassified C2H3BR+M=C2H2+HBR+M 8.200e+18 0.000 59.750
1535. C2H5BR ⇔ C2H4 + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7+1.8+5.7+7.6
Arrhenius(A=(2.7e+13,'s^-1'), n=0, Ea=(53000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 18.70
S298 (cal/mol*K) = 31.15
G298 (kcal/mol) = 9.42
! Library reaction: Unclassified C2H5BR=C2H4+HBR 2.700000e+13 0.000 53.000
1536. CH2BR + O ⇔ BR + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2BR+O=BR+CH2O 7.000000e+12 0.000 0.000
1537. CH2BR + OH ⇔ CH2O + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.1+2.8+3.2
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2BR+OH=CH2O+HBR 2.000000e+10 0.000 10.000
1538. CH2BR + HO2 ⇔ CH3BR + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2BR+HO2=CH3BR+O2 2.000000e+12 0.000 0.000
1539. CH2BR + CHF3 ⇔ CF3 + CH3BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.1+4.0+4.4
Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2BR+CHF3=CF3+CH3BR 5.000000e+11 0.000 12.000
1540. BR + CH3O ⇔ CH2O + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.27
S298 (cal/mol*K) = 1.95
G298 (kcal/mol) = -66.85
! Library reaction: Unclassified BR+CH3O=CH2O+HBR 3.000000e+13 0.000 0.000
1541. BR + C2H4 ⇔ C2H3 + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+1.2+3.1+4.0
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 23.79
S298 (cal/mol*K) = 9.14
G298 (kcal/mol) = 21.07
! Library reaction: Unclassified BR+C2H4=C2H3+HBR 5.000000e+12 0.000 25.000
1542. CF3BR + OH ⇔ BROH + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.1+4.4+5.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3BR+OH=BROH+CF3 1.000000e+13 0.000 18.000
1543. C2H3BR + OH ⇔ BROH + C2H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+0.8+2.7+3.6
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(26000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 30.20
S298 (cal/mol*K) = 5.38
G298 (kcal/mol) = 28.59
! Library reaction: Unclassified C2H3BR+OH=BROH+C2H3 3.000000e+12 0.000 26.000
1544. C2H3BR + OH ⇔ BR + CH3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.3+7.3
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -39.66
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -38.22
! Library reaction: Unclassified C2H3BR+OH=BR+CH3CHO 3.000000e+13 0.000 1.500
1545. C2H3BR + O ⇔ BR + CH3CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.7+6.7
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -52.91
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -53.34
! Library reaction: Unclassified C2H3BR+O=BR+CH3CO 1.000000e+13 0.000 2.390
1546. C2H5BR + OH ⇔ BROH + C2H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+4.0+5.1+5.7
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 19.34
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 17.67
! Library reaction: Unclassified C2H5BR+OH=BROH+C2H5 2.000000e+13 0.000 15.000
1547. C2H5BR + CH3 ⇔ C2H5 + CH3BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.7+6.1+6.3
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -0.74
S298 (cal/mol*K) = 2.72
G298 (kcal/mol) = -1.55
! Library reaction: Unclassified C2H5BR+CH3=C2H5+CH3BR 1.000000e+13 0.000 6.000
1548. C2H3BR + CH3 ⇔ C2H3 + CH3BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.6+5.4+5.8
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 10.12
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = 9.38
! Library reaction: Unclassified C2H3BR+CH3=C2H3+CH3BR 1.000000e+13 0.000 11.000
1549. C2H5BR + CF3 ⇔ C2H5 + CF3BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.3+4.8+5.1
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5BR+CF3=C2H5+CF3BR 1.000000e+12 0.000 8.000
1550. C2H3BR + CF3 ⇔ C2H3 + CF3BR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+4.8+5.2
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3BR+CF3=C2H3+CF3BR 2.000000e+12 0.000 10.000
1551. C2H5BR + O ⇔ BRO + C2H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.2+5.3+5.8
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 13.07
S298 (cal/mol*K) = 7.48
G298 (kcal/mol) = 10.84
! Library reaction: Unclassified C2H5BR+O=BRO+C2H5 2.000000e+13 0.000 14.000
1552. BRO + HCO ⇔ BROH + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -80.77
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = -79.93
! Library reaction: Unclassified BRO+HCO=BROH+CO 5.000000e+12 0.000 0.000
1553. BRO + CH3 ⇔ CH2O + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -99.17
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -98.50
! Library reaction: Unclassified BRO+CH3=CH2O+HBR 1.000000e+13 0.000 0.000
1554. BRO + CH3O ⇔ BROH + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.28
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -75.24
! Library reaction: Unclassified BRO+CH3O=BROH+CH2O 1.000000e+13 0.000 0.000
1555. CH3O + HBR ⇔ BR + CH3OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.8+5.3+5.7
Arrhenius(A=(485000,'cm^3/(mol*s)'), n=1.9, Ea=(2590,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.74
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -16.45
! Library reaction: Unclassified CH3O+HBR=BR+CH3OH 4.850000e+05 1.900 2.590
1556. BR + CH2 ⇔ CH + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+3.0+4.7+5.5
Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 13.69
S298 (cal/mol*K) = 2.94
G298 (kcal/mol) = 12.82
! Library reaction: Unclassified BR+CH2=CH+HBR 1.100000e+14 0.000 23.000
1557. CH3BR + F ⇔ CH2BR + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.7
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(830,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3BR+F=CH2BR+HF 6.000000e+13 0.000 0.830
1558. CF3CCH + HBR ⇔ BTP Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2-4.9-1.2+0.7
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(51390,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH+HBR=BTP 2.000000e+12 0.000 51.390
1559. BTP ⇔ BR + CF3CCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-4.3+1.7+4.7
Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(82460,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BTP=BR+CF3CCH2 5.000000e+13 0.000 82.460
1560. BTP + H ⇔ BR + CF3CHCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.7+6.0+6.2
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BTP+H=BR+CF3CHCH2 5.000000e+12 0.000 4.780
1561. BTP + H ⇔ CF3CHBRCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.2+5.9+6.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BTP+H=CF3CHBRCH2 2.000000e+13 0.000 9.560
1562. BR + CF3CHCH2 ⇔ CF3CHBRCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.3+6.5+6.6
Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2630,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BR+CF3CHCH2=CF3CHBRCH2 8.000000e+12 0.000 2.630
1563. BTP + H ⇔ CF3CCH2 + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.9+6.8+7.2
Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BTP+H=CF3CCH2+HBR 3.000000e+14 0.000 11.850
1564. BTP + H ⇔ C2H3BR + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.7+7.0+7.2
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BTP+H=C2H3BR+CF3 5.000000e+13 0.000 4.780
1565. BTP + H ⇔ CF3CBRCH + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+5.8+6.8+7.3
Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BTP+H=CF3CBRCH+H2 8.000000e+14 0.000 14.340
1566. BTP + OH ⇔ BR + CF3COCH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.7+6.7
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BTP+OH=BR+CF3COCH3 1.000000e+13 0.000 2.390
1567. CF3CHCH2 + OH ⇔ CF3COCH3 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.0+5.3+5.5
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CHCH2+OH=CF3COCH3+H 1.000000e+12 0.000 4.780
1568. BTP + OH ⇔ CF3CBRCH + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.4+6.8+7.0
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(5980,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BTP+OH=CF3CBRCH+H2O 5.000000e+13 0.000 5.980
1569. BTP + O ⇔ BR + CF3 + CH2CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.0+5.3+5.5
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BTP+O=BR+CF3+CH2CO 1.000000e+12 0.000 4.780
1570. CF3CHCH2 + H ⇔ C2H4 + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.7+7.0+7.2
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CHCH2+H=C2H4+CF3 5.000000e+13 0.000 4.780
1571. CF3CHCH2 + H ⇔ CF3CCH2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+6.0+6.9+7.3
Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 9.13
S298 (cal/mol*K) = 5.24
G298 (kcal/mol) = 7.57
! Library reaction: Unclassified CF3CHCH2+H=CF3CCH2+H2 4.000000e+14 0.000 11.850
1572. CF3CHCH2 + O ⇔ CF3 + CH3CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.8+8.0+8.0
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CHCH2+O=CF3+CH3CO 2.000000e+14 0.000 2.390
1573. CF3CHCH2 + OH ⇔ CF3 + CH3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CHCH2+OH=CF3+CH3CHO 1.000000e+13 0.000 0.000
1574. CF3CHCH2 + CH3 ⇔ C3H6 + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.1+5.0+5.4
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CHCH2+CH3=C3H6+CF3 5.000000e+12 0.000 11.850
1575. CF3CBRCH ⇔ BR + CF3CCH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.6+12.1+12.7+12.9
Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(7170,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CBRCH=BR+CF3CCH 5.000000e+13 0.000 7.170
1576. CF3CCH + H ⇔ CF3CCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.7+8.1+8.3
Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH+H=CF3CCH2 6.000000e+14 0.000 4.780
1577. CF3CCH2 ⇔ C2H2 + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.2+7.9+9.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH2=C2H2+CF3 2.000000e+13 0.000 37.000
1578. CF3CCH2 + O2 ⇔ CF3CCH + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+2.1+3.8+4.7
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH2+O2=CF3CCH+HO2 2.000000e+13 0.000 23.900
1579. CF3CCH2 + H ⇔ C2H3 + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+6.9+7.1
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH2+H=C2H3+CF3 4.000000e+13 0.000 4.780
1580. CF3CCH2 + O ⇔ CF3 + CH2CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH2+O=CF3+CH2CO 5.000000e+13 0.000 0.000
1581. CF3CCH2 + O ⇔ CF3CCH + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.4+7.4
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH2+O=CF3CCH+OH 5.000000e+13 0.000 2.390
1582. CF3CCH2 + OH ⇔ CF3 + CH2CO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.6+6.3+6.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH2+OH=CF3+CH2CO+H 5.000000e+13 0.000 9.560
1583. CF3CCH2 + OH ⇔ CF3CCH + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.7+7.0+7.2
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH2+OH=CF3CCH+H2O 5.000000e+13 0.000 4.780
1584. CF3CCH2 + CH3 ⇔ CF3 + CH3CCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+6.9+7.1
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH2+CH3=CF3+CH3CCH2 4.000000e+13 0.000 4.780
1585. CF3CCH + H ⇔ C2H2 + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+6.2+6.9+7.3
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH+H=C2H2+CF3 2.000000e+14 0.000 9.560
1586. CF3CCH + O ⇔ CF3 + HCCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.7+6.7
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH+O=CF3+HCCO 1.000000e+13 0.000 2.390
1587. CF3CCH + OH ⇔ CF3 + CH2CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.3+7.6+7.8
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH+OH=CF3+CH2CO 2.000000e+14 0.000 4.780
1588. CF3CCH + CH3 ⇔ CF3 + pC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+6.2+6.9+7.3
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH+CH3=CF3+pC3H4 2.000000e+14 0.000 9.560
1589. CF3 + CH3CO ⇔ CF3COCH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CH3CO=CF3COCH3 4.000000e+13 0.000 0.000
1590. CF3COCH3 + H ⇔ CF3 + CH2CO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+3.6+5.3+6.2
Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3COCH3+H=CF3+CH2CO+H2 6.000000e+14 0.000 23.900
1591. CF3COCH3 + OH ⇔ CF3 + CH2CO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.9+7.2+7.3
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3COCH3+OH=CF3+CH2CO+H2O 5.000000e+13 0.000 3.585
1592. BTP + CF3 ⇔ CF3CBRCH + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+5.0+5.8+6.2
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BTP+CF3=CF3CBRCH+CHF3 2.000000e+13 0.000 10.500
1593. BTP + CF3 ⇔ CF3BR + CF3CCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.6+6.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BTP+CF3=CF3BR+CF3CCH2 1.000000e+13 0.000 9.500
1594. BTP + F ⇔ CF3CBRCH + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+6.7+6.9
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BTP+F=CF3CBRCH+HF 5.000000e+13 0.000 7.000
1595. CF3 + CF3BR ⇔ BR + CF3-CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.6+5.1+5.4
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3+CF3BR=BR+CF3-CF3 2.000000e+12 0.000 8.000
1596. CF3COCH3 + F ⇔ CF3 + CH2CO + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.8+5.5+5.9
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3COCH3+F=CF3+CH2CO+HF 1.000000e+13 0.000 10.000
1597. CF3CCH + F ⇔ C2HF + CF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.3+6.1+6.5
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CF3CCH+F=C2HF+CF3 5.000000e+13 0.000 11.000
1598. C3H8 + F ⇔ HF + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+F=HF+nC3H7 3.500000e+13 0.000 0.000
1599. C3H8 + F ⇔ HF + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+F=HF+iC3H7 4.100000e+13 0.000 0.000
1600. C3H8 + CF3 ⇔ CHF3 + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.9+4.5+4.8
Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+CF3=CHF3+nC3H7 5.400000e+11 0.000 8.540
1601. C3H8 + CF3 ⇔ CHF3 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.8+4.3+4.5
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+CF3=CHF3+iC3H7 1.800000e+11 0.000 6.520
1602. C3H8 + CF3-CF2 ⇔ CHF2-CF3 + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.9+4.5+4.7
Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+CF3-CF2=CHF2-CF3+nC3H7 3.900000e+11 0.000 7.800
1603. C3H8 + CF3-CF2 ⇔ CHF2-CF3 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.2+4.6+4.9
Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+CF3-CF2=CHF2-CF3+iC3H7 3.300000e+11 0.000 6.100
1604. BR + C3H8 ⇔ HBR + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+5.4+6.2+6.6
Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BR+C3H8=HBR+nC3H7 7.000000e+13 0.000 11.000
1605. BR + C3H8 ⇔ HBR + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.8+6.5+6.8
Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(8600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BR+C3H8=HBR+iC3H7 5.300000e+13 0.000 8.600
1606. C2H5OH + F ⇔ CH3CH2O + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+F=CH3CH2O+HF 3.800000e+13 0.000 0.000
1607. C2H5OH + F ⇔ CH3CHOH + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+F=CH3CHOH+HF 1.500000e+13 0.000 0.000
1608. C2H5OH + F ⇔ C2H4OH + HF Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+F=C2H4OH+HF 2.300000e+13 0.000 0.000
1609. C2H5OH + CF3 ⇔ CH3CHOH + CHF3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.5+4.2+4.5
Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+CF3=CH3CHOH+CHF3 4.000000e+11 0.000 9.700
1610. BR + C2H5OH ⇔ CH3CHOH + HBR Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.6+5.7+6.2
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified BR+C2H5OH=CH3CHOH+HBR 5.000000e+13 0.000 14.000